2-chloro-N-(diphenylmethyl)propanamide

• ChemBase ID: 233613
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: N(C(=O)C(Cl)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(C(=O)NC(c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C16H16ClNO/c1-12(17)16(19)18-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,18,19)
• InChIKey: ILGVBQOLUMYGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(diphenylmethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(diphenylmethyl)propanamide
• Synonyms: N-benzhydryl-2-chloropropanamide

Database IDs

• CAS Number: 94500-97-7
• MDL Number: MFCD05263186
• PubChem SID: 164289523
• PubChem CID: 3298743

CALCULATED PROPERTIES

• Acid pKa: 10.964576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8082078
• LogD (pH = 7.4): 3.8081043
• Log P: 3.8082092
• Molar Refractivity: 77.5051 cm^3
• Polarizability: 30.308607 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 139°C
• Hydrophobicity(logP): 3.44

Product Information

• Purity: 95%