1-(trichloromethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 94041
• Molecular Formular: C8H4Cl3F3
• Molecular Mass: 263.4715696
• Monoisotopic Mass: 261.93306783
• SMILES: FC(c1cc(ccc1)C(Cl)(Cl)Cl)(F)F
• Canonical SMILES: FC(c1cccc(c1)C(Cl)(Cl)Cl)(F)F
• InChI: InChI=1S/C8H4Cl3F3/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
• InChIKey: SKWWCKGHUDPXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trichloromethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(trichloromethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(trichloromethyl)-3-(trifluoromethyl)benzene; 3-Trifluoromethylbenzotrichloride

Database IDs

• CAS Number: 16766-90-8
• MDL Number: MFCD00190114
• PubChem SID: 162080696
• PubChem CID: 85593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3490024
• LogD (pH = 7.4): 4.3490024
• Log P: 4.3490024
• Molar Refractivity: 52.5098 cm^3
• Polarizability: 19.172718 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true