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

• ChemBase ID: 96819
• Molecular Formular: C3H4F3NO
• Molecular Mass: 127.0651696
• Monoisotopic Mass: 127.02449841
• SMILES: N(=C(\C)/C(F)(F)F)\O
• Canonical SMILES: O/N=C(/C(F)(F)F)\C
• InChI: InChI=1S/C3H4F3NO/c1-2(7-8)3(4,5)6/h8H,1H3
• InChIKey: QBGAUYNVSUJLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1,1-trifluoropropan-2-ylidene)hydroxylamine
• IUPAC Traditional name: 1,1,1-trifluoro-acetone oxime
• Synonyms: 1,1,1-Trifluoropropanone oxime; 1,1,1-Trifluoroacetone oxime 97%

Database IDs

• MDL Number: MFCD06248847
• PubChem SID: 162083465
• PubChem CID: 5917854

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

DETAILS

Apollo Scientific Ltd - PC3386

E/Z mixture