3-(difluoromethyl)quinoline

• ChemBase ID: 66146
• Molecular Formular: C10H7F2N
• Molecular Mass: 179.1660864
• Monoisotopic Mass: 179.05465567
• SMILES: n1cc(cc2ccccc12)C(F)F
• Canonical SMILES: FC(c1cnc2c(c1)cccc2)F
• InChI: InChI=1S/C10H7F2N/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-6,10H
• InChIKey: XDHSYBXDQCXLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)quinoline
• IUPAC Traditional name: 3-(difluoromethyl)quinoline
• Synonyms: 3-(Difluoromethyl)quinoline

Database IDs

• MDL Number: MFCD11226559
• PubChem SID: 162031885
• PubChem CID: 45790517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5130014
• LogD (pH = 7.4): 2.5198998
• Log P: 2.5199885
• Molar Refractivity: 45.0633 cm^3
• Polarizability: 18.142513 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%