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

• ChemBase ID: 272732
• Molecular Formular: C16H16FN3O
• Molecular Mass: 285.3161432
• Monoisotopic Mass: 285.12774037
• SMILES: C(=O)(Nc1c2c(CNCC2)ccc1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cccc2c1CCNC2)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H16FN3O/c17-12-4-6-13(7-5-12)19-16(21)20-15-3-1-2-11-10-18-9-8-14(11)15/h1-7,18H,8-10H2,(H2,19,20,21)
• InChIKey: IEQYFRYZYRUCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13806051
• PubChem SID: 164328642
• PubChem CID: 43808499

CALCULATED PROPERTIES

• Acid pKa: 11.602003
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.15760784
• LogD (pH = 7.4): 1.3440285
• Log P: 2.8595943
• Molar Refractivity: 82.8268 cm^3
• Polarizability: 29.978735 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%