4-[(E)-N-[4-fluoro(2H4)phenyl]carboximidoyl]phenol

• ChemBase ID: 169227
• Molecular Formular: C13H10FNO
• Molecular Mass: 215.2230032
• Monoisotopic Mass: 215.07464217
• SMILES: c1c(ccc(c1)/N=C/c1ccc(cc1)O)F
• Canonical SMILES: Oc1ccc(cc1)/C=N/c1ccc(cc1)F
• InChI: InChI=1S/C13H10FNO/c14-11-3-5-12(6-4-11)15-9-10-1-7-13(16)8-2-10/h1-9,16H/b15-9+
• InChIKey: VNNJGDYPPLXJFF-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-N-[4-fluoro(^2H₄)phenyl]carboximidoyl]phenol
• IUPAC Traditional name: 4-[(E)-N-[4-fluoro(^2H₄)phenyl]carboximidoyl]phenol
• Synonyms: p-[N-(p-Fluorophenyl)formimidoyl]phenol-d4; 4-{[(p-Fluorophenyl)imino]methyl}phenol-d4

Database IDs

• CAS Number: 1185243-77-9
• PubChem SID: 162263359
• PubChem CID: 45039281

CALCULATED PROPERTIES

• Acid pKa: 9.18091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.685772
• LogD (pH = 7.4): 3.6795442
• Log P: 3.6866434
• Molar Refractivity: 63.5849 cm^3
• Polarizability: 22.741016 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid