N-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)hydroxylamine

• ChemBase ID: 96458
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: N(=C(\C(F)(F)F)/Cc1ccccc1)/O
• Canonical SMILES: O/N=C(/C(F)(F)F)\Cc1ccccc1
• InChI: InChI=1S/C9H8F3NO/c10-9(11,12)8(13-14)6-7-4-2-1-3-5-7/h1-5,14H,6H2
• InChIKey: UKDFYZOIGYLVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)hydroxylamine
• IUPAC Traditional name: N-(1,1,1-trifluoro-3-phenylpropan-2-ylidene)hydroxylamine
• Synonyms: 1,1,1-trifluoro-3-phenylacetone oxime

Database IDs

• MDL Number: MFCD00180543
• PubChem SID: 162083107
• PubChem CID: 5709476

CALCULATED PROPERTIES

• Acid pKa: -4.275506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70619625
• LogD (pH = 7.4): 0.7060314
• Log P: 1.752864
• Molar Refractivity: 45.7486 cm^3
• Polarizability: 16.63693 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true