N-{3-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetamide

• ChemBase ID: 19753
• Molecular Formular: C15H13F3N2O2
• Molecular Mass: 310.2711296
• Monoisotopic Mass: 310.09291233
• SMILES: C(c1cc(c(Oc2cc(NC(=O)C)ccc2)cc1)N)(F)(F)F
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-9(21)20-11-3-2-4-12(8-11)22-14-6-5-10(7-13(14)19)15(16,17)18/h2-8H,19H2,1H3,(H,20,21)
• InChIKey: JNBXNNXDLUOYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetamide
• IUPAC Traditional name: N-{3-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetamide
• Synonyms: N-{3-[2-Amino-4-(trifluoromethyl)phenoxy]-phenyl}acetamide

Database IDs

• MDL Number: MFCD08686844
• PubChem SID: 160983060
• PubChem CID: 26189387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7599869
• LogD (pH = 7.4): 2.7601635
• Log P: 2.760166
• Molar Refractivity: 77.8359 cm^3
• Polarizability: 27.785326 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.914496

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false