6-(trifluoromethyl)quinoline

• ChemBase ID: 286938
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: FC(c1ccc2ncccc2c1)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)cccn2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-3-4-9-7(6-8)2-1-5-14-9/h1-6H
• InChIKey: YVALNRPQHHRMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-(trifluoromethyl)quinoline
• Synonyms: 6-(Trifluoromethyl)quinoline

Database IDs

• CAS Number: 325-13-3
• MDL Number: MFCD09879698
• PubChem SID: 180672469
• PubChem CID: 12647567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9785974
• LogD (pH = 7.4): 3.0083547
• Log P: 3.008749
• Molar Refractivity: 45.953 cm^3
• Polarizability: 17.917488 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%