8-fluoro-4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 16134
• Molecular Formular: C17H16FNO
• Molecular Mass: 269.3134432
• Monoisotopic Mass: 269.12159236
• SMILES: N1C(C2C(c3c1ccc(c3)F)OCC2)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)C1OCCC1C(N2)c1ccccc1
• InChI: InChI=1S/C17H16FNO/c18-12-6-7-15-14(10-12)17-13(8-9-20-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-17,19H,8-9H2
• InChIKey: AECRXVHTIRYSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: 8-fluoro-4-phenyl-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• Synonyms: 8-Fluoro-4-phenyl-2,3,3a,4,5,9b-hexahydro-furo[3,2-c]quinoline

Database IDs

• MDL Number: MFCD06800770
• PubChem SID: 160979441
• PubChem CID: 3154691

CALCULATED PROPERTIES

• Acid pKa: 18.17537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2019095
• LogD (pH = 7.4): 3.202725
• Log P: 3.2027354
• Molar Refractivity: 77.5695 cm^3
• Polarizability: 29.14367 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false