5-amino-2-(2,2,2-trifluoroethoxy)benzamide

• ChemBase ID: 244270
• Molecular Formular: C9H9F3N2O2
• Molecular Mass: 234.1751696
• Monoisotopic Mass: 234.0616122
• SMILES: c1(C(=O)N)c(OCC(F)(F)F)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O2/c10-9(11,12)4-16-7-2-1-5(13)3-6(7)8(14)15/h1-3H,4,13H2,(H2,14,15)
• InChIKey: JCZZNPQDFSEEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(2,2,2-trifluoroethoxy)benzamide
• IUPAC Traditional name: 5-amino-2-(2,2,2-trifluoroethoxy)benzamide
• Synonyms: 5-amino-2-(2,2,2-trifluoroethoxy)benzamide

Database IDs

• MDL Number: MFCD14621851
• PubChem SID: 164300180
• PubChem CID: 61312859

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.78633744
• LogD (pH = 7.4): 0.7923086
• Log P: 0.7923851
• Molar Refractivity: 51.7501 cm^3
• Polarizability: 18.221092 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.76275
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.528

Product Information

• Purity: 95%