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

• ChemBase ID: 97029
• Molecular Formular: C3H5F2NO
• Molecular Mass: 109.0747064
• Monoisotopic Mass: 109.03392023
• SMILES: N(=C(\C)/C(F)F)\O
• Canonical SMILES: FC(/C(=N/O)/C)F
• InChI: InChI=1S/C3H5F2NO/c1-2(6-7)3(4)5/h3,7H,1H3
• InChIKey: VNWVMFRXDOXYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-difluoropropan-2-ylidene)hydroxylamine
• IUPAC Traditional name: N-(1,1-difluoropropan-2-ylidene)hydroxylamine
• Synonyms: 1,1-Difluoropropan-2-one oxime; 1,1-Difluoroacetone oxime

Database IDs

• CAS Number: 433-49-8
• PubChem SID: 162083657
• PubChem CID: 45075699

CALCULATED PROPERTIES

• Acid pKa: 3.242872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.500016
• LogD (pH = 7.4): -1.8393209
• Log P: 0.53043354
• Molar Refractivity: 20.1553 cm^3
• Polarizability: 7.483014 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant