4-(Trifluoromethyl)benzoic acid

Cat. No.: PI455243

Product Details Other Identifiers Computed Properties

CAS	455-24-3
Purity	97%
Molecular Formula	C8H5F3O2
Molecular Weight	190.12
Molar Refractivity	38.4

Pubchem ID	9966
InChI Key	SWKPKONEIZGROQ-UHFFFAOYSA-N
MDL Number	MFCD00002562

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	2
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.12
Log Po/w (iLOGP)	1.49
Log Po/w (XLOGP3)	3.1
Log Po/w (WLOGP)	3.56
Log Po/w (MLOGP)	2.67
Log Po/w (SILICOS-IT)	2.24
Consensus Log Po/w	2.61
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.26 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.14

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