CAS 400-98-6|2-nitro-4-(trifluoromethyl)aniline|4-Amino-3-nitrobenzotrifluoride|2-nitro-4-(trifluoromethyl)aniline|2-nitro-4-(trifluoromethyl)aniline|2-硝基-α,α,α-三氟对甲苯胺|2-Nitro-α,α,α-tr...

General Information

Structure

Molecular Formula

C₇H₅F₃N₂O₂

Molecular Mass

206.1220096

Exact Mass

206.03031207

Charge

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2

InChIKey

ATXBGHLILIABGX-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(ccc1N)C(F)(F)F

Isomeric Smiles

c1(cc(c(cc1)N)[N+](=O)[O-])C(F)(F)F

Calculated Properties

JChem

Acid pKa

14.983917

H Acceptors

H Donor

LogD (pH = 5.5)

2.6121519

LogD (pH = 7.4)

2.6121526

Log P

2.6121526

Molar Refractivity

43.0526

Polarizability

14.823151

Polar Surface Area

69.16

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-nitro-4-(trifluoromethyl)aniline

Synonyms

4-Amino-3-nitrobenzotrifluoride2-nitro-4-(trifluoromethyl)aniline2-硝基-α,α,α-三氟对甲苯胺2-Nitro-α,α,α-trifluoro-p-toluidine4-氨基-3-硝基三氟甲苯4-Amino-3-nitrobenzotrifluoride2-硝基-4-三氟甲基苯胺2-Nitro-4-(trifluoromethyl)aniline2-Nitro-4-(trifluoromethyl)aniline4-Amino-3-nitrobenzotrifluoride 98%4-Amino-3-nitrobenzotrifluorideine2-Nitro-4-trifluoromethylaniline2-硝基-4-(三氟甲)苯胺

IUPAC Traditional name

2-nitro-4-(trifluoromethyl)aniline

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID