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Chemical Structure| 2043-55-2 Chemical Structure| 2043-55-2
Chemical Structure| 2043-55-2

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CAS No.: 2043-55-2

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Product Details of [ 2043-55-2 ]

CAS No. :2043-55-2
Formula : C6H4F9I
M.W : 373.99
SMILES Code : FC(C(F)(F)C(F)(F)C(F)(F)F)(F)CCI
MDL No. :MFCD00039409
Boiling Point : No data available
InChI Key :CXHFIVFPHDGZIS-UHFFFAOYSA-N
Pubchem ID :74887

Safety of [ 2043-55-2 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Calculated chemistry of [ 2043-55-2 ] Show Less

Physicochemical Properties

Num. heavy atoms 16
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 5
Num. H-bond acceptors 9.0
Num. H-bond donors 0.0
Molar Refractivity 44.53
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

2.54
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

4.81
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

8.06
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.62
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

5.01
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

5.01

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-4.86
Solubility 0.00517 mg/ml ; 0.0000138 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-4.54
Solubility 0.0107 mg/ml ; 0.0000287 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-4.29
Solubility 0.0191 mg/ml ; 0.0000512 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 Low
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.17 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 1.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

3.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 3.15

Application In Synthesis of [ 2043-55-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2043-55-2 ]

[ 2043-55-2 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 2043-55-2 ]
  • [ 19430-93-4 ]
  • 2
  • [ 2043-55-2 ]
  • [ 105-53-3 ]
  • [ 36389-98-7 ]
YieldReaction ConditionsOperation in experiment
89% In tetrahydrofuran; water; Example 2 Synthesis of 1-iodo-5,5,6,6,7,7,8,8,8-nonafluorooctane Anhydrous tetrahydrofuran (200 ml) was added to 60percent sodium hydride (2.78 g, 69.52 mmol) and the resulting mixture was cooled to 0° C. Diethyl malonate (12.18 ml, 80.22 mmol) was slowly added dropwise to this mixture, which was then stirred for 1 hour at room temperature. A solution of <strong>[2043-55-2]1-iodo-3,3,4,4,5,5,6,6,6-nonafluorohexane</strong> (20.0 g, 53.48 mmol) in anhydrous tetrahydrofuran (50 ml) was then slowly added dropwise to the mixture, followed by stirring for 12 hours at room temperature. Water was added to the reaction mixture, which was then extracted twice with ethyl acetate. The combined organic layers were washed with water and saturated aqueous sodium chloride, and then dried over anhydrous magnesium sulfate. After distilling off the solvent, the residue was purified by silica gel column chromatography (eluent: ethyl acetate/hexane=1/50) to give diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)malonate (19.4 g, Yield 89percent). 1H-NMR(300 MHz, CDCl3): delta 4.24(q, 4H), 3.41(t, 1H), 2.30-2.19(m, 4H), 1.28(t, 6H).
89% Diethyl malonate (11.5 mL, 75.7 mmol) was added dropwise to an ice-cold suspension of sodium hydride (60percent dispersion in mineral oil, 2.21 g, 55.4 mmol) in THF (150 mL) at 0 °C during 15 min. The resulting mixture was stirred for 30 min while allowing the temperature from 0?23 °C. 1H,1H,2H,2H-nonafluorohexyl iodide (9.4 mL, 50.5 mmol) was added slowly to the reaction and the mixture was heated at reflux for 3 h, and then was cooled to 23 °C. Water (100 mL) and ethyl ether (100 mL)were added to it. The aqueous layer was extracted with ethyl ether (3 80 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated. The residue was purified by flash column chromatography to afford diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)malonate (6) as a colorless liquid (18.2 g, 89 percent). 1H NMR (400 MHz, CDCl3): delta 4.30?4.17 (m, 4H), 3.44?3.40 (m, 1H), 2.23?2.13 (m, 4H), 1.30?1.26 (m, 6H). 19F NMR (CDCl3, 376 MHz): delta -81.98 (3F, tt, J1 = 11.2 Hz, J2 = 3.7 Hz), 115.37 (2F, quintet, J = 15.0 Hz), 125.33 to 125.36 (2F, m), 126.89 to 126.96 (2F, m). 13C NMR (100 MHz, CDCl3): delta 168.61, 61.90, 50.77, 28.46, 19.77, 14.06; ESI-MS (m/z): 429 [M+Na]+. Anal. Calcd. for C13H15F9O4: C, 38.44; H, 3.72. Found: C, 38.12; H, 3.87.
  • 3
  • [ 696-54-8 ]
  • [ 2043-55-2 ]
  • [ 81593-17-1 ]
  • 5
  • [ 2043-55-2 ]
  • [ 34451-26-8 ]
  • 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(3,3,4,4,5,5,6,6,6-nonafluoro-hexylsulfanyl)-octane [ No CAS ]
  • 6
  • [ 2043-55-2 ]
  • [ 34451-25-7 ]
  • [ 99145-29-6 ]
  • 8
  • [ 2043-55-2 ]
  • [ 87851-78-3 ]
  • 1,1,1,2,2,3,3,4,4-Nonafluoro-6-(3,3,4,4,4-pentafluoro-butylsulfanyl)-hexane [ No CAS ]
  • 9
  • [ 2043-55-2 ]
  • [ 2043-47-2 ]
YieldReaction ConditionsOperation in experiment
85% With water; In N,N-dimethyl-formamide; at 125 - 130℃; under 9000.9 Torr; for 30h;Green chemistry; (2) In another 4 liters of the pressure-resistant reactor, 750 g of perfluorobutylethyl iodide obtained in (1) was added, and the mixture was heated to 125 ° C with stirring. A 3000 g solution of 5percent aqueous dimethylformamide was added to the reactor at a rate of 30 g/min using a metering pump. The temperature was controlled at 125-130 ° C, the pressure was not higher than 1.2 MPa, and the reaction was continued for 30 hours.Remove the heat.The organic phase was separated by neutralizing with 1000 g of a 11.3percent aqueous potassium hydroxide solution.Wash once with 1000 g of deionized water, separate the organic phase, remove the light components,490 g of an intermediate product of 85percent of a fluorine-containing alcohol and 8percent of a fluorine-containing olefin were obtained.
With potassium hydroxide; In 1-methyl-pyrrolidin-2-one; water; dimethyl sulfoxide; at 140℃; under 7125.71 Torr; for 10h; The perfluoroalkyl ethyl iodide, a mixed solvent and water were added to the reaction kettle, the reaction containing perfluoroalkylethanol, by-product olefin, solvent salt and water mixture was added to the rectification column minus Pressure distillation to obtain a distillate and a bottoms liquid, the distillate is a perfluoroalkylethanol, a byproduct mixture of the alkene and water, and the bottom liquid is a solvent salt; and subjecting the obtained distillate to azeotropic distillation to obtain a by-produced olefin And water mixture,And a perfluoroalkylethanol product; subjecting a mixture of by-product olefins and water obtained by azeotropic distillation to standstill liquid separation to obtain a crude by-product olefin and water, and subjecting the crude by-product olefin to a drying treatment to obtain a byproduct olefin product , The water obtained by the separation can be recycled for the hydrolysis of perfluoroalkylethyl iodide;The solvent of the bottom liquid solvent obtained by the vacuum distillation is treated with a strong alkali and then filtered to obtain a mixed solvent and metal iodide. The mixed solvent can be recovered for hydrolysis of perfluoroalkylethyl iodide. Reaction feeding formula shown in Table 1, the reaction parameters and the implementation of control results shown in Table 2.
  • 11
  • [ 2043-55-2 ]
  • [ 121177-78-4 ]
YieldReaction ConditionsOperation in experiment
With sodium azide; In dimethyl sulfoxide; at 75℃; for 1h;Microwave irradiation; General procedure: Perfluoroalkylethyl iodide (1.0 mol equiv.) (3-4 mmol) and NaN3 (1.2 mol equiv.) were added to dry DMSO (2 mL) in a 10 mL CEM microwave glass reactor tube, a magnetic stirring bead added and the system sealed. The tube was subjected to stirring and microwave irradiation at 250 W and 65 °C for 1 h then immediately cooled to r.t.
  • 12
  • [ 2043-55-2 ]
  • [ 201230-82-2 ]
  • [ 142-84-7 ]
  • [ 126330-97-0 ]
  • [ 118311-13-0 ]
  • 13
  • [ 2043-55-2 ]
  • [ 108-98-5 ]
  • [ 87851-80-7 ]
  • 14
  • [ 2043-55-2 ]
  • [ 2227-29-4 ]
  • [ 356056-13-8 ]
  • 15
  • [ 2043-55-2 ]
  • [ 69380-09-2 ]
  • C26H30F18N4O3(2+)*2I(1-) [ No CAS ]
  • 17
  • [ 898259-68-2 ]
  • [ 2043-55-2 ]
  • C14H14F9N4(1+)*I(1-) [ No CAS ]
  • 18
  • [ 2043-55-2 ]
  • [ 594-09-2 ]
  • C9H13PF9(1+)*I(1-) [ No CAS ]
  • 20
  • [ 4731-53-7 ]
  • [ 2043-55-2 ]
  • C30H55PF9(1+)*I(1-) [ No CAS ]
  • 21
  • [ 2043-55-2 ]
  • C14H14F9N4(1+)*C2F6NO4S2(1-) [ No CAS ]
  • 22
  • [ 2043-55-2 ]
  • 2-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfinyl]ethanol [ No CAS ]
  • 23
  • [ 2043-55-2 ]
  • 2-[(3,3,4,4,5,5,6,6,6-nonafluorohexyl)sulfanyl]ethyl methacrylate [ No CAS ]
  • 25
  • [ 2043-55-2 ]
  • 1-(3,3,4,4,5,5,6,6,6-nonafluoro-hexyl)-1<i>H</i>-[1,2,3]triazole-4-carboxylic acid [ No CAS ]
  • 26
  • [ 2043-55-2 ]
  • 3-(3,3,4,4,5,5,6,6,6-nonafluoro-hexyl)-3<i>H</i>-[1,2,3]triazole-4-carboxylic acid [ No CAS ]
  • 27
  • [ 2043-55-2 ]
  • [ 871118-14-8 ]
 

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