2-chloro-N-({[1-(4-fluorophenyl)ethyl]carbamoyl}methyl)acetamide

• ChemBase ID: 278341
• Molecular Formular: C12H14ClFN2O2
• Molecular Mass: 272.7031632
• Monoisotopic Mass: 272.0727836
• SMILES: N(C(=O)CNC(=O)CCl)C(c1ccc(cc1)F)C
• Canonical SMILES: ClCC(=O)NCC(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C12H14ClFN2O2/c1-8(9-2-4-10(14)5-3-9)16-12(18)7-15-11(17)6-13/h2-5,8H,6-7H2,1H3,(H,15,17)(H,16,18)
• InChIKey: QLUWVATUVHPCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({[1-(4-fluorophenyl)ethyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-({[1-(4-fluorophenyl)ethyl]carbamoyl}methyl)acetamide
• Synonyms: 2-chloro-N-({[1-(4-fluorophenyl)ethyl]carbamoyl}methyl)acetamide

Database IDs

• MDL Number: MFCD19982544
• PubChem SID: 164334251
• PubChem CID: 54594858

CALCULATED PROPERTIES

• Acid pKa: 9.770996
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9091778
• LogD (pH = 7.4): 0.9075647
• Log P: 0.9091984
• Molar Refractivity: 66.1671 cm^3
• Polarizability: 25.398363 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%