3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 5439
• Molecular Formular: C12H13ClF3NO
• Molecular Mass: 279.6859296
• Monoisotopic Mass: 279.06377638
• SMILES: FC(F)(F)c1ccc(cc1)NC(=O)C(C)(C)CCl
• Canonical SMILES: ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: QCQZFHOGRCQNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

Database IDs

• PubChem SID: 160968867; 99444276
• PubChem CID: 3783853

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805388
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9621618
• LogD (pH = 7.4): 3.9621615
• Log P: 3.9621618
• Molar Refractivity: 65.4228 cm^3
• Polarizability: 23.763748 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.28
• LOG S: -4.61
• Solubility (Water): 6.85e-03 g/l

DETAILS

DrugBank - DB07805

Drug information: experimental