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

• ChemBase ID: 272920
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: C(=O)(Nc1c2c(CNCC2)ccc1)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)Nc1cccc2c1CCNC2
• InChI: InChI=1S/C16H16FN3O/c17-13-5-1-2-6-15(13)20-16(21)19-14-7-3-4-11-10-18-9-8-12(11)14/h1-7,18H,8-10H2,(H2,19,20,21)
• InChIKey: NRZGMRPPEOGMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806050
• PubChem SID: 164328830
• PubChem CID: 43808498

CALCULATED PROPERTIES

• Acid pKa: 10.418407
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.15741548
• LogD (pH = 7.4): 1.3441238
• Log P: 2.690119
• Molar Refractivity: 82.8268 cm^3
• Polarizability: 29.97993 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%