3-amino-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 258821
• Molecular Formular: C10H11F3N2O
• Molecular Mass: 232.2023496
• Monoisotopic Mass: 232.08234764
• SMILES: C(CNC(=O)c1cc(c(cc1)C)N)(F)(F)F
• Canonical SMILES: O=C(c1ccc(c(c1)N)C)NCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O/c1-6-2-3-7(4-8(6)14)9(16)15-5-10(11,12)13/h2-4H,5,14H2,1H3,(H,15,16)
• InChIKey: KIZCVTPSAPRUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-amino-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-amino-4-methyl-N-(2,2,2-trifluoroethyl)benzamide

Database IDs

• MDL Number: MFCD09938673
• PubChem SID: 164314731
• PubChem CID: 24699736

CALCULATED PROPERTIES

• Acid pKa: 15.257841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6863382
• LogD (pH = 7.4): 1.6871436
• Log P: 1.6871538
• Molar Refractivity: 55.2248 cm^3
• Polarizability: 19.164953 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%