N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 99652
• Molecular Formular: C9H8F3NO
• Molecular Mass: 203.1611296
• Monoisotopic Mass: 203.05579854
• SMILES: N(=C(\c1cc(ccc1)C(F)(F)F)/C)/O
• Canonical SMILES: O/N=C(/c1cccc(c1)C(F)(F)F)\C
• InChI: InChI=1S/C9H8F3NO/c1-6(13-14)7-3-2-4-8(5-7)9(10,11)12/h2-5,14H,1H3
• InChIKey: QQGVWMIRCZEUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: N-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydroxylamine
• Synonyms: 3'-(Trifluoromethyl)acetophenone oxime

Database IDs

• CAS Number: 99705-50-7
• MDL Number: MFCD00085177
• PubChem SID: 162085915
• PubChem CID: 5708816

CALCULATED PROPERTIES

• Acid pKa: 7.479617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4136925
• LogD (pH = 7.4): 2.156695
• Log P: 2.4182217
• Molar Refractivity: 46.2562 cm^3
• Polarizability: 16.609802 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86°C

Safety Information

• Storage Warning: Irritant