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

• ChemBase ID: 20212
• Molecular Formular: C15H13F3N2O2
• Molecular Mass: 310.2711296
• Monoisotopic Mass: 310.09291233
• SMILES: c1(C(F)(F)F)c(Oc2cc(NC(=O)C)ccc2)ccc(c1)N
• Canonical SMILES: CC(=O)Nc1cccc(c1)Oc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C15H13F3N2O2/c1-9(21)20-11-3-2-4-12(8-11)22-14-6-5-10(19)7-13(14)15(16,17)18/h2-8H,19H2,1H3,(H,20,21)
• InChIKey: HZMMLLANDZYNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686845
• PubChem SID: 160983519
• PubChem CID: 26189797

CALCULATED PROPERTIES

• Acid pKa: 13.915027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7565305
• LogD (pH = 7.4): 2.76012
• Log P: 2.760166
• Molar Refractivity: 77.8359 cm^3
• Polarizability: 27.784111 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false