1-phenyl-4-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 97917
• Molecular Formular: C14H11F3
• Molecular Mass: 236.2323496
• Monoisotopic Mass: 236.08128501
• SMILES: FC(Cc1ccc(cc1)c1ccccc1)(F)F
• Canonical SMILES: FC(Cc1ccc(cc1)c1ccccc1)(F)F
• InChI: InChI=1S/C14H11F3/c15-14(16,17)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: PXSKQADLXIFXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-phenyl-4-(2,2,2-trifluoroethyl)benzene
• Synonyms: 2-(Biphenyl-4-yl)-1,1,1-trifluoroethane; 4-(2,2,2-Trifluoroethyl)biphenyl

Database IDs

• PubChem SID: 162105013
• PubChem CID: 45790968

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.768623
• LogD (pH = 7.4): 4.768623
• Log P: 4.768623
• Molar Refractivity: 61.6197 cm^3
• Polarizability: 23.938683 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81°C

Safety Information

• Storage Warning: Harmful/Irritant