3-(4-fluorobenzoyl)quinoline

• ChemBase ID: 271561
• Molecular Formular: C16H10FNO
• Molecular Mass: 251.2551032
• Monoisotopic Mass: 251.07464217
• SMILES: c1(C(=O)c2ccc(cc2)F)cc2c(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C16H10FNO/c17-14-7-5-11(6-8-14)16(19)13-9-12-3-1-2-4-15(12)18-10-13/h1-10H
• InChIKey: RTQPEKDTIMMPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzoyl)quinoline
• IUPAC Traditional name: 3-(4-fluorobenzoyl)quinoline
• Synonyms: 3-[(4-fluorophenyl)carbonyl]quinoline

Database IDs

• MDL Number: MFCD12833798
• PubChem SID: 164327471
• PubChem CID: 49762426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7311323
• LogD (pH = 7.4): 3.7329323
• Log P: 3.7329555
• Molar Refractivity: 70.7712 cm^3
• Polarizability: 28.256159 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.632

Product Information

• Purity: 95%