2-phenyl-4-(trifluoromethyl)quinoline

• ChemBase ID: 65485
• Molecular Formular: C16H10F3N
• Molecular Mass: 273.2525096
• Monoisotopic Mass: 273.07653399
• SMILES: n1c(cc(c2ccccc12)C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(c1cc(nc2c1cccc2)c1ccccc1)(F)F
• InChI: InChI=1S/C16H10F3N/c17-16(18,19)13-10-15(11-6-2-1-3-7-11)20-14-9-5-4-8-12(13)14/h1-10H
• InChIKey: VQIABGRPTYQIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(trifluoromethyl)quinoline
• IUPAC Traditional name: 2-phenyl-4-(trifluoromethyl)quinoline
• Synonyms: 2-Phenyl-4-(trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD11226599
• PubChem SID: 162031224
• PubChem CID: 12364860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0377865
• LogD (pH = 7.4): 5.041774
• Log P: 5.041825
• Molar Refractivity: 70.7172 cm^3
• Polarizability: 28.768646 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 63-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%