4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 239609
• Molecular Formular: C13H9ClF3N3O2
• Molecular Mass: 331.6776696
• Monoisotopic Mass: 331.03353888
• SMILES: C(c1cc(c(nc1)Oc1ccc(/C(=N/O)/N)cc1)Cl)(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)\N
• InChI: InChI=1S/C13H9ClF3N3O2/c14-10-5-8(13(15,16)17)6-19-12(10)22-9-3-1-7(2-4-9)11(18)20-21/h1-6,21H,(H2,18,20)
• InChIKey: OGVFGAOLPIYKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD00107676
• PubChem SID: 164295519
• PubChem CID: 9580891

CALCULATED PROPERTIES

• Acid pKa: 8.653973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0926385
• LogD (pH = 7.4): 3.2177017
• Log P: 3.249498
• Molar Refractivity: 74.2561 cm^3
• Polarizability: 27.362776 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%