4-Bromo-1-chloro-2-(trifluoromethyl)benzene

Cat. No.: PI445012

Product Details Other Identifiers Computed Properties

CAS	445-01-2
Purity	98%
Molecular Formula	C7H3BrClF3
Molecular Weight	259.45
Molar Refractivity	44.15

Pubchem ID	67959
InChI Key	XGOCKBMEZPNDPJ-UHFFFAOYSA-N
MDL Number	MFCD00000601

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	1
Topological Polar Surface Area	0.0 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.14
Log Po/w (iLOGP)	2.42
Log Po/w (XLOGP3)	4.84
Log Po/w (WLOGP)	5.27
Log Po/w (MLOGP)	4.66
Log Po/w (SILICOS-IT)	4.17
Consensus Log Po/w	4.27
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-4.45 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.65

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