3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea

• ChemBase ID: 95640
• Molecular Formular: C12H15ClF2N2O
• Molecular Mass: 276.7101064
• Monoisotopic Mass: 276.08409723
• SMILES: N(c1c(cc(cc1)F)F)C(=O)NCCCCCCl
• Canonical SMILES: ClCCCCCNC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C12H15ClF2N2O/c13-6-2-1-3-7-16-12(18)17-11-5-4-9(14)8-10(11)15/h4-5,8H,1-3,6-7H2,(H2,16,17,18)
• InChIKey: WXBWLPAZPIFJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea
• IUPAC Traditional name: 3-(5-chloropentyl)-1-(2,4-difluorophenyl)urea
• Synonyms: N-(5-chloropentyl)-N'-(2,4-difluorophenyl)urea

Database IDs

• MDL Number: MFCD02089587
• PubChem SID: 162082289
• PubChem CID: 2780155

CALCULATED PROPERTIES

• Acid pKa: 11.6386175
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.0728712
• LogD (pH = 7.4): 3.0728476
• Log P: 3.0728714
• Molar Refractivity: 68.3815 cm^3
• Polarizability: 25.025429 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true