2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide

• ChemBase ID: 251194
• Molecular Formular: C10H9ClF3NO2
• Molecular Mass: 267.6321696
• Monoisotopic Mass: 267.02739087
• SMILES: C(=O)(Nc1ccc(OC(F)(F)F)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)OC(F)(F)F)Cl
• InChI: InChI=1S/C10H9ClF3NO2/c1-6(11)9(16)15-7-2-4-8(5-3-7)17-10(12,13)14/h2-6H,1H3,(H,15,16)
• InChIKey: YVFWBXRZKCHTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide

Database IDs

• MDL Number: MFCD00171132
• PubChem SID: 164307104
• PubChem CID: 3508957

CALCULATED PROPERTIES

• Acid pKa: 13.590647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7481759
• LogD (pH = 7.4): 3.7481756
• Log P: 3.7481759
• Molar Refractivity: 53.2384 cm^3
• Polarizability: 20.96442 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%