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[ CAS No. 2268-16-8 ] {[proInfo.proName]}

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Chemical Structure| 2268-16-8
Chemical Structure| 2268-16-8
Structure of 2268-16-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2268-16-8 ]

CAS No. :2268-16-8 MDL No. :MFCD00061215
Formula : C6H3F3O Boiling Point : -
Linear Structure Formula :- InChI Key :ODGMYCITQAIRCI-UHFFFAOYSA-N
M.W : 148.08 Pubchem ID :123153
Synonyms :

Calculated chemistry of [ 2268-16-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.34
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.87
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.78
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.617 mg/ml ; 0.00417 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.79 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.339 mg/ml ; 0.00229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 2268-16-8 ]

Signal Word:Danger Class:4.1,8
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403-P501 UN#:2925
Hazard Statements:H228-H302+H312+H332-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2268-16-8 ]

* 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 [ 2268-16-8 ]
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