N-tert-butyl-2-chloro-N-[(3-fluorophenyl)methyl]acetamide

• ChemBase ID: 260648
• Molecular Formular: C13H17ClFNO
• Molecular Mass: 257.7315832
• Monoisotopic Mass: 257.09827007
• SMILES: N(C(=O)CCl)(C(C)(C)C)Cc1cc(F)ccc1
• Canonical SMILES: ClCC(=O)N(C(C)(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C13H17ClFNO/c1-13(2,3)16(12(17)8-14)9-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3
• InChIKey: NDPWEBDHZUVUKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-chloro-N-[(3-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: N-tert-butyl-2-chloro-N-[(3-fluorophenyl)methyl]acetamide
• Synonyms: N-tert-butyl-2-chloro-N-[(3-fluorophenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD17167094
• PubChem SID: 164316558
• PubChem CID: 50986362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8755424
• LogD (pH = 7.4): 2.8755424
• Log P: 2.8755424
• Molar Refractivity: 67.6471 cm^3
• Polarizability: 25.932585 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%