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Chemical Structure| 700-16-3 Chemical Structure| 700-16-3
Chemical Structure| 700-16-3

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CAS No.: 700-16-3

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Product Details of [ 700-16-3 ]

CAS No. :700-16-3
Formula : C5F5N
M.W : 169.05
SMILES Code : FC1=NC(F)=C(F)C(F)=C1F
MDL No. :MFCD00006225
InChI Key :XTGOWLIKIQLYRG-UHFFFAOYSA-N
Pubchem ID :69690

Safety of [ 700-16-3 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H314
Precautionary Statements:P280-P305+P351+P338-P310
Class:3(8)
UN#:2924
Packing Group:Ⅲ

Calculated chemistry of [ 700-16-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 11
Num. arom. heavy atoms 6
Fraction Csp3 0.0
Num. rotatable bonds 0
Num. H-bond acceptors 6.0
Num. H-bond donors 0.0
Molar Refractivity 24.03
TPSA ?

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

12.89 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.5
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

2.02
Log Po/w (WLOGP)?

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

3.88
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.

2.65
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

3.58
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.73

Water Solubility

Log S (ESOL):?

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

-2.56
Solubility 0.461 mg/ml ; 0.00273 mol/l
Class?

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

Soluble
Log S (Ali)?

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

-1.92
Solubility 2.04 mg/ml ; 0.0121 mol/l
Class?

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

Very 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

-3.42
Solubility 0.065 mg/ml ; 0.000385 mol/l
Class?

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

Soluble

Pharmacokinetics

GI absorption?

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

 High
BBB permeant?

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

 Yes
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

 No
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

 No
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.

-5.9 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

 0.0
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

 0.0
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

 2.0
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

1.0 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<1.0
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)

 2.13

Application In Synthesis [ 700-16-3 ]

* 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 [ 700-16-3 ]

[ 700-16-3 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 700-16-3 ]
  • [ 372-47-4 ]
  • [ 2875-18-5 ]
  • [ 71902-33-5 ]
  • 2
  • [ 700-16-3 ]
  • [ 617-05-0 ]
  • [ 199784-56-0 ]
  • 3
  • [ 700-16-3 ]
  • [ 71902-33-5 ]
  • 4
  • [ 700-16-3 ]
  • [ 2456-81-7 ]
  • [ 943868-08-4 ]
  • 5
  • [ 700-16-3 ]
  • [ 2875-18-5 ]
  • [ 2693-66-5 ]
  • [ 76469-41-5 ]
  • [ 71902-33-5 ]
  • 6
  • [ 700-16-3 ]
  • [ 5932-27-4 ]
  • [ 1439863-71-4 ]
  • 7
  • [ 700-16-3 ]
  • [ 3512-16-1 ]
  • [ 2875-18-5 ]
  • [ 76469-41-5 ]
  • [ 71902-33-5 ]
YieldReaction ConditionsOperation in experiment
11%Spectr.; 11%Spectr.; 8%Spectr.; 6%Spectr. With triethylsilane; [Rh(mu-H)(1,3-bis(diisopropylphosphanyl)propane)]2; In benzene-d6; at 50℃; for 48h;Inert atmosphere; General procedure: To a solution of fluoroarene (0.1?M) and HSiEt3 (0.1?M) in benzene-d6 in a PFA tube alpha,alpha,alpha-trifluorotoluene (1?2?muL) was added as internal standard. The PFA tube was closed by a Teflon plug, inserted into an NMR tube and an initial 19F{1H} NMR spectrum was recorded. Then [Rh(mu-H)(dippp)]2 (1) (0.005?M) was added and the reaction mixture was heated to 50?°C for 48?h. Hydrodefluorination of pentafluoropyridine gave 2,3,5,6-tetrafluoropyridine (11percent), 2,3,4,5-tetrafluoropyridine (11percent), 2,3,5-trifluoropyridine (8percent), 3,5-difluoropyridine (6percent) and 2-fluoropyridine (1percent) (TON?=?11). Hydrodefluorination of 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyridine or 2,3,5,6-tetrafluoropyri-dine gave 2,3,5-trifluoropyridine (24percent), 2,3,6-trifluoropyridine (7percent), 3,5-difluoropyridine (15percent), 2,5-difluoropyridine (2percent) and 2-fluoropyridine (8percent) (TON?=?18). Hydrodefluorination of hexafluoro-benzene or hexafluoroben-zene or hexa-fluorobenzene gave pentafluorobenzene (12percent) and 1,2,4,5-tetra-fluorobenzene or 1,2,4,5-tetrafluoro-benzene or 1,2,4,5-tetrafluoroben-zene (2percent) (TON?=?3.1). Hydrodefluorination of pentafluorobenzene gave 1,2,4,5-tetrafluorobenzene (35percent), 1,2,3,4-tetrafluorobenzene (3percent), 1,2,4-trifluorobenzene (23percent) and 1,4-difluorobenzene (4percent) (TON?=?19). Yields of organic hydrodefluorination products were determined from 19F{1H} NMR spectra by integration of product resonances versus the internal standard. Hydrodefluorination products were identified by NMR spectroscopy by comparison with literature data [23]. TON: number of hydrodefluorination steps/moles of 1.
  • 9
  • [ 700-16-3 ]
  • [ 15181-11-0 ]
  • 4-(2,4-di-tert-butyl-6-methylphenyl)-2,3,5,6-tetrafluoropyridine [ No CAS ]
  • 10
  • [ 700-16-3 ]
  • [ 120341-31-3 ]
  • [ 73672-37-4 ]
  • ethyl 2-(diethoxyphosphoryloxy)-2-(pyridin-3-yl)-2-(2,3,5,6-tetrafluoropyridin-4-yl)acetate [ No CAS ]
  • 11
  • [ 700-16-3 ]
  • [ 16687-60-8 ]
  • 2,3,5,6-tetrafluoro-4-(5-(4-nitrophenyl)-2H-tetrazol-2-yl)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With potassium carbonate; In acetonitrile; at 20℃; for 2h; General procedure: A mixture of tetrazole derivative (1 mmol) and pentafluoropyridine (1 mmol for 1a-e, 1 h and 1i; 2 mmol for 1f and 1 g) at the presence of potassium carbonate (1.5 mmol for 1a-e, 1 h and 1i; 3 mmol for 1f and 1 g) in 5 ml acetonitrile was stirred at room temperature for 2 h (4 h for 1f and 1 g). The reaction mixture was poured into 10 ml of water and obtained precipitate was filtered. In case precipitate was not formed, the mixture was extracted with ethyl acetate (3 5 ml), organic phase dried with MgSO4 and the solvent evaporated. The product was obtained after recrystallization with ethanol or purification with column chromatography (n-hexane/EtOAc).
 

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