4-(difluoromethyl)quinoline

• ChemBase ID: 66148
• Molecular Formular: C10H7F2N
• Molecular Mass: 179.1660864
• Monoisotopic Mass: 179.05465567
• SMILES: n1ccc(c2ccccc12)C(F)F
• Canonical SMILES: FC(c1ccnc2c1cccc2)F
• InChI: InChI=1S/C10H7F2N/c11-10(12)8-5-6-13-9-4-2-1-3-7(8)9/h1-6,10H
• InChIKey: XZMKLTOLYFIMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)quinoline
• IUPAC Traditional name: 4-(difluoromethyl)quinoline
• Synonyms: 4-(Difluoromethyl)quinoline

Database IDs

• MDL Number: MFCD11226560
• PubChem SID: 162031887
• PubChem CID: 45790518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4967444
• LogD (pH = 7.4): 2.5196872
• Log P: 2.5199885
• Molar Refractivity: 45.0633 cm^3
• Polarizability: 18.143414 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%