N-benzyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 249305
• Molecular Formular: C11H11ClF3NO
• Molecular Mass: 265.6593496
• Monoisotopic Mass: 265.04812632
• SMILES: N(C(=O)CCl)(CC(F)(F)F)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO/c12-6-10(17)16(8-11(13,14)15)7-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: IBUXFBXIJTWNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: N-benzyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD06655691
• PubChem SID: 164305215
• PubChem CID: 4962263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.633977
• LogD (pH = 7.4): 2.633977
• Log P: 2.633977
• Molar Refractivity: 59.0752 cm^3
• Polarizability: 21.988949 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%