CAS 328-75-6|1-nitro-3,5-bis(trifluoromethyl)benzene|1-nitro-3,5-bis(trifluoromethyl)benzene|3,5-Bis(trifluoromethyl)nitrobenzene|1,3-Bis(trifluoromethyl)-5-nitrobenzene|3,5-Bis(trifluoromethyl)nitr...

General Information

Structure

Molecular Formula

C₈H₃F₆NO₂

Molecular Mass

259.1053392

Exact Mass

259.00679766

Charge

InChI

InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H

InChIKey

GMUWJDVVXLBMEZ-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.668927

LogD (pH = 7.4)

3.668927

Log P

3.668927

Molar Refractivity

44.3259

Polarizability

15.422949

Polar Surface Area

43.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-nitro-3,5-bis(trifluoromethyl)benzene

IUPAC Traditional name

1-nitro-3,5-bis(trifluoromethyl)benzene

Synonyms

3,5-Bis(trifluoromethyl)nitrobenzene1,3-Bis(trifluoromethyl)-5-nitrobenzene3,5-Bis(trifluoromethyl)nitrobenzene 98%3,5-Bis(trifluoromethyl)nitrobenzene3,5-双(三氟甲基)硝基苯3,5-Bis(trifluoromethyl)nitrobenzene1-Nitro-3,5-bis(trifluoromethyl)benzene1-Nitro-3,5-bis(trifluoromethyl)benzene3,5-Bis(Trifluoromethyl) Nitrobenzene

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

EC Number

Beilstein Number