3-(2-bromoethyl)-1-(4-fluorophenyl)urea

• ChemBase ID: 95420
• Molecular Formular: C9H10BrFN2O
• Molecular Mass: 261.0909032
• Monoisotopic Mass: 259.99605317
• SMILES: N(c1ccc(cc1)F)C(=O)NCCBr
• Canonical SMILES: BrCCNC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H10BrFN2O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6H2,(H2,12,13,14)
• InChIKey: UNQLYVYTVKPOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-1-(4-fluorophenyl)urea
• IUPAC Traditional name: 3-(2-bromoethyl)-1-(4-fluorophenyl)urea
• Synonyms: N-(2-bromoethyl)-N'-(4-fluorophenyl)urea

Database IDs

• MDL Number: MFCD00829014
• PubChem SID: 162082069
• PubChem CID: 2779736

CALCULATED PROPERTIES

• Acid pKa: 13.886989
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0937738
• LogD (pH = 7.4): 2.0937736
• Log P: 2.0937738
• Molar Refractivity: 57.0376 cm^3
• Polarizability: 20.768787 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true