2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

• ChemBase ID: 252363
• Molecular Formular: C12H15ClFNO
• Molecular Mass: 243.7050032
• Monoisotopic Mass: 243.08262001
• SMILES: N(C(c1ccc(cc1)F)C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)F)C(C)C
• InChI: InChI=1S/C12H15ClFNO/c1-8(2)12(15-11(16)7-13)9-3-5-10(14)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,15,16)
• InChIKey: JOQZXBVOQPSCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide

Database IDs

• MDL Number: MFCD09802023
• PubChem SID: 164308273
• PubChem CID: 42926973

CALCULATED PROPERTIES

• Acid pKa: 11.058272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9019759
• LogD (pH = 7.4): 2.9018924
• Log P: 2.9019768
• Molar Refractivity: 62.3592 cm^3
• Polarizability: 24.101429 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%