(E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 180247
• Molecular Formular: C10H8F6N2O
• Molecular Mass: 286.1737392
• Monoisotopic Mass: 286.05408221
• SMILES: C(c1cc(C(F)(F)F)cc(c1)C(/C=N/O)N)(F)(F)F
• Canonical SMILES: NC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C=N/O
• InChI: InChI=1S/C10H8F6N2O/c11-9(12,13)6-1-5(8(17)4-18-19)2-7(3-6)10(14,15)16/h1-4,8,19H,17H2/b18-4+
• InChIKey: DIQCUSJNWHOORW-JJPRUIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{2-amino-2-[3,5-bis(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• Synonyms: 2-amino-2-(3,5-bis(trifluoromethyl)phenyl)acetaldehyde oxime

Database IDs

• PubChem SID: 164236157
• PubChem CID: 56972245

CALCULATED PROPERTIES

• Acid pKa: 6.5014606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45744663
• LogD (pH = 7.4): 1.398536
• Log P: 1.3825972
• Molar Refractivity: 55.205 cm^3
• Polarizability: 19.738617 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true