4-(4-fluorophenoxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 265778
• Molecular Formular: C13H12ClFN2O
• Molecular Mass: 266.6985832
• Monoisotopic Mass: 266.06221891
• SMILES: C(=N)(c1ccc(Oc2ccc(F)cc2)cc1)N.Cl
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1)C(=N)N.Cl
• InChI: InChI=1S/C13H11FN2O.ClH/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16;/h1-8H,(H3,15,16);1H
• InChIKey: RMIPXDHASXQQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzenecarboximidamide hydrochloride
• Synonyms: 4-(4-fluorophenoxy)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14705849
• PubChem SID: 164321688
• PubChem CID: 47002517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12132004
• LogD (pH = 7.4): 0.12719563
• Log P: 2.5367033
• Molar Refractivity: 74.1877 cm^3
• Polarizability: 23.999584 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 2.886

Product Information

• Purity: 95%