N-({2-[3-(trifluoromethyl)phenoxy]phenyl}methylidene)hydroxylamine

• ChemBase ID: 93674
• Molecular Formular: C14H10F3NO2
• Molecular Mass: 281.2299096
• Monoisotopic Mass: 281.06636323
• SMILES: O(c1ccccc1/C=N\O)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O/N=C\c1ccccc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO2/c15-14(16,17)11-5-3-6-12(8-11)20-13-7-2-1-4-10(13)9-18-19/h1-9,19H
• InChIKey: UGXDRGXAEGYAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[3-(trifluoromethyl)phenoxy]phenyl}methylidene)hydroxylamine
• IUPAC Traditional name: N-({2-[3-(trifluoromethyl)phenoxy]phenyl}methylidene)hydroxylamine
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]benzenecarboxaldehyde oxime

Database IDs

• MDL Number: MFCD02091018
• PubChem SID: 162080359
• PubChem CID: 5399169

CALCULATED PROPERTIES

• Acid pKa: 6.561905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.037391
• LogD (pH = 7.4): 3.18879
• Log P: 4.073364
• Molar Refractivity: 68.6782 cm^3
• Polarizability: 24.991852 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Irritant