3-chloro-N-(diphenylmethyl)propanamide

• ChemBase ID: 252738
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: N(C(c1ccccc1)c1ccccc1)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16ClNO/c17-12-11-15(19)18-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,18,19)
• InChIKey: BMSOFUFZCCLRFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(diphenylmethyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(diphenylmethyl)propanamide
• Synonyms: N-benzhydryl-3-chloropropanamide

Database IDs

• MDL Number: MFCD02973946
• PubChem SID: 164308648
• PubChem CID: 3646448

CALCULATED PROPERTIES

• Acid pKa: 12.061686
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4764574
• LogD (pH = 7.4): 3.4764493
• Log P: 3.4764576
• Molar Refractivity: 77.7106 cm^3
• Polarizability: 30.304922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%