2,2,2-trifluoro-N'-hydroxyethanimidamide

• ChemBase ID: 60390
• Molecular Formular: C2H3F3N2O
• Molecular Mass: 128.0532296
• Monoisotopic Mass: 128.01974739
• SMILES: C(=N\O)(/C(F)(F)F)\N
• Canonical SMILES: O/N=C(/C(F)(F)F)\N
• InChI: InChI=1S/C2H3F3N2O/c3-2(4,5)1(6)7-8/h8H,(H2,6,7)
• InChIKey: VGZWTKRISQVBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N'-hydroxyethanimidamide; (Z)-2,2,2-trifluoro-N'-hydroxyethenimidamide
• IUPAC Traditional name: 2,2,2-trifluoro-N'-hydroxyethanimidamide; (Z)-2,2,2-trifluoro-N'-hydroxyethenimidamide
• Synonyms: 2,2,2-trifluoro-N'-hydroxyethanimidamide; (1Z)-2,2,2-Trifluoro-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 4314-35-6
• MDL Number: MFCD18447681
• PubChem SID: 162026131
• PubChem CID: 5357115

CALCULATED PROPERTIES

• Acid pKa: 0.5267418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.206622
• LogD (pH = 7.4): -2.2076979
• Log P: 0.16868676
• Molar Refractivity: 19.4199 cm^3
• Polarizability: 7.00697 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.43976
• Hydrophobicity(logP): 0.148

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%