3-(aminomethyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 307100
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN
• Canonical SMILES: NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C10H9FN2O/c11-8-2-1-6-3-7(5-12)10(14)13-9(6)4-8/h1-4H,5,12H2,(H,13,14)
• InChIKey: LBGNVBHSPVERES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-7-fluoro-1H-quinolin-2-one
• Synonyms: 3-(aminomethyl)-7-fluoroquinolin-2(1H)-one

Database IDs

• CAS Number: 887405-62-1
• MDL Number: MFCD20502536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9896623
• LogD (pH = 7.4): -0.41989446
• Log P: 0.7477418
• Molar Refractivity: 53.2849 cm^3
• Polarizability: 19.192274 Å^3
• Polar Surface Area: 55.12 Å^2