4-bromo-2-{N-[3-(trifluoromethyl)phenyl]carboximidoyl}phenol

• ChemBase ID: 95252
• Molecular Formular: C14H9BrF3NO
• Molecular Mass: 344.1265696
• Monoisotopic Mass: 342.98196057
• SMILES: N(=C\c1c(ccc(c1)Br)O)/c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)/C=N/c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C14H9BrF3NO/c15-11-4-5-13(20)9(6-11)8-19-12-3-1-2-10(7-12)14(16,17)18/h1-8,20H
• InChIKey: HZEUNSTWVBILMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-{N-[3-(trifluoromethyl)phenyl]carboximidoyl}phenol
• IUPAC Traditional name: 4-bromo-2-{N-[3-(trifluoromethyl)phenyl]carboximidoyl}phenol
• Synonyms: 4-bromo-2-({[3-(trifluoromethyl)phenyl]imino}methyl)phenol

Database IDs

• MDL Number: MFCD00115299
• PubChem SID: 162081902
• PubChem CID: 5709093

CALCULATED PROPERTIES

• Acid pKa: 8.405404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.189983
• LogD (pH = 7.4): 5.149921
• Log P: 5.1905427
• Molar Refractivity: 76.965 cm^3
• Polarizability: 27.11004 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false