2-chloro-N-methyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)propanamide

• ChemBase ID: 234279
• Molecular Formular: C13H14ClF3N2O2
• Molecular Mass: 322.7106696
• Monoisotopic Mass: 322.06959004
• SMILES: C(c1c(NC(=O)CN(C(=O)C(Cl)C)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C13H14ClF3N2O2/c1-8(14)12(21)19(2)7-11(20)18-10-6-4-3-5-9(10)13(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,20)
• InChIKey: GQLDIJLGGGBPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)propanamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)propanamide
• Synonyms: 2-chloro-N-methyl-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)propanamide

Database IDs

• MDL Number: MFCD05267641
• PubChem SID: 164290189
• PubChem CID: 4598036

CALCULATED PROPERTIES

• Acid pKa: 12.292832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3133054
• LogD (pH = 7.4): 2.3133004
• Log P: 2.3133056
• Molar Refractivity: 73.842 cm^3
• Polarizability: 26.928024 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%