1-(2-fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea

• ChemBase ID: 273072
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: C(=O)(Nc1c2c(NCCC2)ccc1)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)Nc1cccc2c1CCCN2
• InChI: InChI=1S/C16H16FN3O/c17-12-6-1-2-7-15(12)20-16(21)19-14-9-3-8-13-11(14)5-4-10-18-13/h1-3,6-9,18H,4-5,10H2,(H2,19,20,21)
• InChIKey: UJDYQOGEHMBPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• IUPAC Traditional name: 1-(2-fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea
• Synonyms: 1-(2-fluorophenyl)-3-(1,2,3,4-tetrahydroquinolin-5-yl)urea

Database IDs

• MDL Number: MFCD09809426
• PubChem SID: 164328982
• PubChem CID: 20118327

CALCULATED PROPERTIES

• Acid pKa: 10.405099
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.1652622
• LogD (pH = 7.4): 3.217471
• Log P: 3.2185924
• Molar Refractivity: 84.3736 cm^3
• Polarizability: 29.605635 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%