3-(2-chloropropanoyl)-1-(2-fluorophenyl)urea

• ChemBase ID: 254311
• Molecular Formular: C10H10ClFN2O2
• Molecular Mass: 244.6500032
• Monoisotopic Mass: 244.04148347
• SMILES: N(C(=O)Nc1c(F)cccc1)C(=O)C(Cl)C
• Canonical SMILES: O=C(Nc1ccccc1F)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H10ClFN2O2/c1-6(11)9(15)14-10(16)13-8-5-3-2-4-7(8)12/h2-6H,1H3,(H2,13,14,15,16)
• InChIKey: XMHPNSLHYGRMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloropropanoyl)-1-(2-fluorophenyl)urea
• IUPAC Traditional name: 3-(2-chloropropanoyl)-1-(2-fluorophenyl)urea
• Synonyms: 3-(2-chloropropanoyl)-1-(2-fluorophenyl)urea

Database IDs

• MDL Number: MFCD11185281
• PubChem SID: 164310221
• PubChem CID: 43114805

CALCULATED PROPERTIES

• Acid pKa: 9.623239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1147966
• LogD (pH = 7.4): 2.1122725
• Log P: 2.1148288
• Molar Refractivity: 58.6271 cm^3
• Polarizability: 21.757387 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%