5-Amino-2-chlorobenzotrifluoride

Name: 5-Amino-2-chlorobenzotrifluoride
SKU: PI320514
Rating: 5 (1 reviews)

Cat. No.: PI320514

Product Details Other Identifiers Computed Properties

CAS	320-51-4
Synonyms	4-Chloro-3-(trifluoromethyl)aniline
Purity	98%
Molecular Formula	C7H5ClF3N
Molecular Weight	195.57
Molar Refractivity	40.86

Pubchem ID	67574
InChI Key	ASPDJZINBYYZRU-UHFFFAOYSA-N
MDL Number	MFCD00007846

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	1
Topological Polar Surface Area	26.02 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.14
Log Po/w (iLOGP)	1.65
Log Po/w (XLOGP3)	3.47
Log Po/w (WLOGP)	4.1
Log Po/w (MLOGP)	3.15
Log Po/w (SILICOS-IT)	2.77
Consensus Log Po/w	3.03
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.03 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.29

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