4-(2-fluorophenoxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 266655
• Molecular Formular: C13H12ClFN2O
• Molecular Mass: 266.6985832
• Monoisotopic Mass: 266.06221891
• SMILES: C(=N)(c1ccc(Oc2c(F)cccc2)cc1)N.Cl
• Canonical SMILES: Fc1ccccc1Oc1ccc(cc1)C(=N)N.Cl
• InChI: InChI=1S/C13H11FN2O.ClH/c14-11-3-1-2-4-12(11)17-10-7-5-9(6-8-10)13(15)16;/h1-8H,(H3,15,16);1H
• InChIKey: KVKJGDHVJCQWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(2-fluorophenoxy)benzenecarboximidamide hydrochloride
• Synonyms: 4-(2-fluorophenoxy)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD15209715
• PubChem SID: 164322565
• PubChem CID: 47002774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12132357
• LogD (pH = 7.4): 0.12747185
• Log P: 2.5367033
• Molar Refractivity: 74.1877 cm^3
• Polarizability: 23.999756 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.686

Product Information

• Purity: 95%