3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 240529
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: c1(c(cc(/C(=N/O)/N)cc1F)F)F
• Canonical SMILES: O/N=C(/c1cc(F)c(c(c1)F)F)\N
• InChI: InChI=1S/C7H5F3N2O/c8-4-1-3(7(11)12-13)2-5(9)6(4)10/h1-2,13H,(H2,11,12)
• InChIKey: XISYIMDGWUAPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 3,4,5-trifluoro-N'-hydroxybenzenecarboximidamide
• Synonyms: 3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD07772788
• PubChem SID: 164296439
• PubChem CID: 9646277

CALCULATED PROPERTIES

• Acid pKa: 8.79461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3064692
• LogD (pH = 7.4): 1.3011261
• Log P: 1.3186383
• Molar Refractivity: 39.7294 cm^3
• Polarizability: 14.1319275 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%