1-bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene

• ChemBase ID: 180309
• Molecular Formular: C7H2BrF4NO2
• Molecular Mass: 287.9938928
• Monoisotopic Mass: 286.92050319
• SMILES: c1(c(cc(c(c1)F)Br)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(c(cc1F)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H2BrF4NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H
• InChIKey: GFEHSQQQPODKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-fluoro-4-nitro-5-(trifluoromethyl)benzene
• Synonyms: 4-bromo-5-fluoro-2-trifluoromethylnitrobenzene

Database IDs

• CAS Number: 1121586-27-3
• PubChem SID: 164236219
• PubChem CID: 53484255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.702533
• LogD (pH = 7.4): 3.702533
• Log P: 3.702533
• Molar Refractivity: 47.1956 cm^3
• Polarizability: 16.882364 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true