2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide

• ChemBase ID: 100448
• Molecular Formular: C10H8F6N2O
• Molecular Mass: 286.1737392
• Monoisotopic Mass: 286.05408221
• SMILES: N/C(=N\O)/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O/N=C(/Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)\N
• InChI: InChI=1S/C10H8F6N2O/c11-9(12,13)6-1-5(3-8(17)18-19)2-7(4-6)10(14,15)16/h1-2,4,19H,3H2,(H2,17,18)
• InChIKey: UFYSBKCOGRNGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide; (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide; (Z)-2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethenimidamide
• Synonyms: 3,5-Bis(trifluoromethyl)phenylacetamidoxime, tech; 2-[3,5-bis(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 244022-74-0
• MDL Number: MFCD01313629
• PubChem SID: 162086395
• PubChem CID: 9581184

CALCULATED PROPERTIES

• Acid pKa: 9.640639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4136262
• LogD (pH = 7.4): 2.616769
• Log P: 2.626395
• Molar Refractivity: 55.079 cm^3
• Polarizability: 19.423422 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C

Safety Information

• Storage Warning: Irritant