2-(3-fluoro-4-methoxyphenyl)ethanimidamide hydrochloride

• ChemBase ID: 269617
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: c1(c(ccc(c1)CC(=N)N)OC)F.Cl
• Canonical SMILES: COc1ccc(cc1F)CC(=N)N.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c1-13-8-3-2-6(4-7(8)10)5-9(11)12;/h2-4H,5H2,1H3,(H3,11,12);1H
• InChIKey: WXCAILRHVGDWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxyphenyl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(3-fluoro-4-methoxyphenyl)ethanimidamide hydrochloride
• Synonyms: 2-(3-fluoro-4-methoxyphenyl)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD17976984
• PubChem SID: 164325527
• PubChem CID: 50988580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.556529
• LogD (pH = 7.4): -1.5550112
• Log P: 0.8589103
• Molar Refractivity: 58.4615 cm^3
• Polarizability: 18.077005 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.506

Product Information

• Purity: 95%