CAS 85068-29-7|[3,5-bis(trifluoromethyl)phenyl]methanamine|3,5-Bis(trifluoromethyl)benzylamine|[3,5-bis(trifluoromethyl)phenyl]methanamine|3,5-双(三氟甲基)苄胺|3,5-Bis(trifluoromethyl)benzylamine|3,...

General Information

Structure

Molecular Formula

C₉H₇F₆N

Molecular Mass

243.1489992

Exact Mass

243.04826855

Charge

InChI

InChI=1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2

InChIKey

DHVHORCFFOSRBP-UHFFFAOYSA-N

Canonic Smiles

NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

c1(cc(cc(c1)CN)C(F)(F)F)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-0.10452623

LogD (pH = 7.4)

1.0128775

Log P

2.8547113

Molar Refractivity

46.4788

Polarizability

16.397741

Polar Surface Area

26.02

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

[3,5-bis(trifluoromethyl)phenyl]methanamine

Synonyms

3,5-Bis(trifluoromethyl)benzylamine3,5-双(三氟甲基)苄胺3,5-Bis(trifluoromethyl)benzylamine3,5-Bis(trifluoromethyl)benzylamine 95%[3,5-Bis(trifluoromethyl)phenyl]methylamine3,5-Ditrifluoromethylbenzylamine(3,5-Bis(trifluoromethyl)phenyl)methanamine3,5-二(三氟甲基)苯甲胺

IUPAC Traditional name

[3,5-bis(trifluoromethyl)phenyl]methanamine

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

CAS Number

PubChem SID