3-(trifluoromethyl)quinoline

• ChemBase ID: 66123
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: n1cc(cc2ccccc12)C(F)(F)F
• Canonical SMILES: FC(c1cnc2c(c1)cccc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-5-7-3-1-2-4-9(7)14-6-8/h1-6H
• InChIKey: GNURDPNECHIYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)quinoline
• IUPAC Traditional name: 3-(trifluoromethyl)quinoline
• Synonyms: 3-(Trifluoromethyl)quinoline

Database IDs

• CAS Number: 25199-76-2
• MDL Number: MFCD11007731
• PubChem SID: 162031862
• PubChem CID: 12025166

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0054026
• LogD (pH = 7.4): 3.0087066
• Log P: 3.008749
• Molar Refractivity: 45.953 cm^3
• Polarizability: 17.918655 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%