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[ CAS No. 360-64-5 ] {[proInfo.proName]}

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Chemical Structure| 360-64-5
Chemical Structure| 360-64-5
Structure of 360-64-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 360-64-5 ]

CAS No. :360-64-5 MDL No. :MFCD00014798
Formula : C8H6F3NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :QBAYIBZITZBSFO-UHFFFAOYSA-N
M.W : 189.14 Pubchem ID :67759
Synonyms :
Chemical Name :2-(Trifluoromethyl)benzamide

Calculated chemistry of [ 360-64-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.54
TPSA : 43.09 ?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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.65
Solubility : 4.23 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 13.0 mg/ml ; 0.0689 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.252 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 360-64-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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