1-carbamimidamido-N-(3-chloro-2-fluorophenyl)methanimidamide hydrochloride

• ChemBase ID: 99783
• Molecular Formular: C8H10Cl2FN5
• Molecular Mass: 266.1029032
• Monoisotopic Mass: 265.02972893
• SMILES: N(c1cccc(c1F)Cl)C(=N)NC(=N)N.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1cccc(c1F)Cl.Cl
• InChI: InChI=1S/C8H9ClFN5.ClH/c9-4-2-1-3-5(6(4)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H
• InChIKey: HEXFLOGYOUDMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3-chloro-2-fluorophenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(3-chloro-2-fluorophenyl)methanimidamide hydrochloride
• Synonyms: 1-(3-Chloro-2-fluorophenyl)biguanide hydrochloride

Database IDs

• MDL Number: MFCD03094446
• PubChem SID: 162086031
• PubChem CID: 44717706

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.4150481
• LogD (pH = 7.4): -0.748887
• Log P: 1.4728097
• Molar Refractivity: 77.9276 cm^3
• Polarizability: 20.573744 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant