2-chloro-N-[(1-phenylcyclopropyl)methyl]acetamide

• ChemBase ID: 253988
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C1(CC1)(CNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCC1(CC1)c1ccccc1
• InChI: InChI=1S/C12H14ClNO/c13-8-11(15)14-9-12(6-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
• InChIKey: MNQFKJOYCGFKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-phenylcyclopropyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-phenylcyclopropyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1-phenylcyclopropyl)methyl]acetamide

Database IDs

• MDL Number: MFCD11099387
• PubChem SID: 164309898
• PubChem CID: 39869424

CALCULATED PROPERTIES

• Acid pKa: 13.355634
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0231137
• LogD (pH = 7.4): 2.0231133
• Log P: 2.0231137
• Molar Refractivity: 60.5509 cm^3
• Polarizability: 23.675907 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%