(Z)-N-(1,1,1-trifluoropropan-2-ylidene)hydroxylamine

• ChemBase ID: 12150
• Molecular Formular: C3H4F3NO
• Molecular Mass: 127.0651696
• Monoisotopic Mass: 127.02449841
• SMILES: C(=N\O)(\C(F)(F)F)/C
• Canonical SMILES: O/N=C(\C(F)(F)F)/C
• InChI: InChI=1S/C3H4F3NO/c1-2(7-8)3(4,5)6/h8H,1H3/b7-2-
• InChIKey: QBGAUYNVSUJLTH-UQCOIBPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(1,1,1-trifluoropropan-2-ylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(1,1,1-trifluoropropan-2-ylidene)hydroxylamine
• Synonyms: 1,1,1-Trifluoroacetone oxime

Database IDs

• CAS Number: 431-40-3
• MDL Number: MFCD06248847
• PubChem SID: 160975457
• PubChem CID: 5709613

CALCULATED PROPERTIES

• Acid pKa: -4.17511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1282443
• LogD (pH = 7.4): -1.1283097
• Log P: 1.2480882
• Molar Refractivity: 21.0267 cm^3
• Polarizability: 7.529644 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%