CAS 393-11-3|5-Amino-2-nitrobenzotrifluoride|4-nitro-3-(trifluoromethyl)aniline|4-nitro-3-(trifluoromethyl)aniline|4-Nitro-3-(trifluoromethyl)aniline|5-Amino-2-nitrobenzotrifluoride 98%|4-硝基-α,α,...

General Information

Structure

Molecular Formula

C₇H₅F₃N₂O₂

Molecular Mass

206.1220096

Exact Mass

206.03031207

Charge

InChI

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

InChIKey

UTKUVRNVYFTEHF-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]

Isomeric Smiles

FC(F)(F)c1c([N+](=O)[O-])ccc(c1)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.9621472

LogD (pH = 7.4)

1.9621525

Log P

1.9621525

Molar Refractivity

43.0526

Polarizability

14.821788

Polar Surface Area

69.16

Rotatable Bonds

Lipinski's Rule of Five

true

Acid pKa

19.427467

Data Source

Names and Identifiers

IUPAC Traditional name

4-nitro-3-(trifluoromethyl)aniline

IUPAC name

4-nitro-3-(trifluoromethyl)aniline

Synonyms

5-Amino-2-nitrobenzotrifluoride5-Amino-2-nitrobenzotrifluoride 98%4-Nitro-3-(trifluoromethyl)aniline5-氨基-2-硝基三氟甲苯5-Amino-2-nitrobenzotrifluoride4-硝基-α,α,α-三氟间甲苯胺4-Nitro-α,α,α-trifluoro-m-toluidine4-硝基-3-三氟甲基苯胺4-Nitro-3-(trifluoromethyl)aniline4-Nitro-3-(trifluoromethyl)benzenamineFLU-13-Trifluoromethyl-4-nitroanilineNSC 103234-Nitro-3-(trifluoromethyl)aniline (FLU-1)α,α,α-Trifluoro-4-nitro-m-toluidine4-nitro-3-(trifluoromethyl)aniline4-硝基-3-(三氟甲)苯胺

Names and Identifiers

Registration numbers

CAS Number

393-11-3

MDL Number

MFCD00014717

EC Number

206-884-6

PubChem SID

2489114924846229160970287

Beilstein Number

2650702