2-bromo-4-nitro-1-(trifluoromethyl)benzene

• ChemBase ID: 180358
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: C(c1c(cc(cc1)[N+](=O)[O-])Br)(F)(F)F
• Canonical SMILES: Brc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrF3NO2/c8-6-3-4(12(13)14)1-2-5(6)7(9,10)11/h1-3H
• InChIKey: WPUMBZRKLJGMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-bromo-4-nitro-1-(trifluoromethyl)benzene
• Synonyms: 2-Bromo-4-nitrobenzotrifluoride

Database IDs

• CAS Number: 875238-74-7
• PubChem SID: 164236268
• PubChem CID: 66545383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5598311
• LogD (pH = 7.4): 3.5598311
• Log P: 3.5598311
• Molar Refractivity: 46.9792 cm^3
• Polarizability: 16.867653 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true