2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide

• ChemBase ID: 253904
• Molecular Formular: C12H12ClFN2O
• Molecular Mass: 254.6878832
• Monoisotopic Mass: 254.06221891
• SMILES: C(=O)(N(c1ccc(cc1)F)CCC#N)C(Cl)C
• Canonical SMILES: CC(C(=O)N(c1ccc(cc1)F)CCC#N)Cl
• InChI: InChI=1S/C12H12ClFN2O/c1-9(13)12(17)16(8-2-7-15)11-5-3-10(14)4-6-11/h3-6,9H,2,8H2,1H3
• InChIKey: XAVBLBHZGOJNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide
• Synonyms: 2-chloro-N-(2-cyanoethyl)-N-(4-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD13195799
• PubChem SID: 164309814
• PubChem CID: 45791359

CALCULATED PROPERTIES

• Acid pKa: 17.768663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0967772
• LogD (pH = 7.4): 2.0967772
• Log P: 2.0967772
• Molar Refractivity: 63.2637 cm^3
• Polarizability: 23.986567 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%