(Z)-2,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 101754
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1(c(cc(c(c1)F)F)F)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cc(F)c(cc1F)F)\N
• InChI: InChI=1S/C7H5F3N2O/c8-4-2-6(10)5(9)1-3(4)7(11)12-13/h1-2,13H,(H2,11,12)
• InChIKey: JWJFTTGUXZRMMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2,4,5-trifluoro-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 690632-34-9
• MDL Number: MFCD06200878
• PubChem SID: 162088236
• PubChem CID: 9582832

CALCULATED PROPERTIES

• Acid pKa: 8.487677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3177152
• LogD (pH = 7.4): 1.284647
• Log P: 1.3186383
• Molar Refractivity: 39.7294 cm^3
• Polarizability: 14.135569 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%