1-(prop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 95609
• Molecular Formular: C11H8F6
• Molecular Mass: 254.1716392
• Monoisotopic Mass: 254.05301958
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)C(=C)C)(F)F
• Canonical SMILES: CC(=C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6/c1-6(2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-5H,1H2,2H3
• InChIKey: GQZHGPTXTONDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(prop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1-isopropenyl-3,5-di(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD00120045
• PubChem SID: 162082258
• PubChem CID: 2780078

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7650394
• LogD (pH = 7.4): 4.7650394
• Log P: 4.7650394
• Molar Refractivity: 51.9737 cm^3
• Polarizability: 18.211086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true