CAS 364-13-6|2-(trifluoromethyl)benzene-1,4-diamine|2,5-Diaminobenzotrifluoride|2-(trifluoromethyl)benzene-1,4-diamine|2-Trifluoromethyl-p-phenylenediamine|2-三氟甲基-1,4-苯二胺|2,5-Diaminobenzotrif...

General Information

Structure

Molecular Formula

C₇H₇F₃N₂

Molecular Mass

176.1390896

Exact Mass

176.05613289

Charge

InChI

InChI=1S/C7H7F3N2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,11-12H2

InChIKey

ZQQOGBKIFPCFMJ-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1)C(F)(F)F)N

Isomeric Smiles

c1(ccc(c(c1)C(F)(F)F)N)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.0927447

LogD (pH = 7.4)

1.1918192

Log P

1.1932424

Molar Refractivity

41.4325

Polarizability

13.839754

Polar Surface Area

52.04

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

2-(trifluoromethyl)benzene-1,4-diamine

Synonyms

2,5-Diaminobenzotrifluoride2-Trifluoromethyl-p-phenylenediamine2-三氟甲基-1,4-苯二胺2,5-Diaminobenzotrifluoride2,5-Diaminobenzotrifluoride 98%2-(Trifluoromethyl)-1,4-phenylenediamine2-(Trifluoromethyl)benzene-1,4-diamine2,5-二氨基三氟甲苯2-(Trifluoromethyl)-1,4-phenylenediamine2-(三氟甲基)-1,4-亚苯基二胺

IUPAC name

2-(trifluoromethyl)benzene-1,4-diamine

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

Beilstein Number