N'-amino-4-fluoro-N-methylbenzene-1-carboximidamide hydroiodide

• ChemBase ID: 272468
• Molecular Formular: C8H11FIN3
• Molecular Mass: 295.0959132
• Monoisotopic Mass: 294.99817359
• SMILES: C(=N\N)(\c1ccc(cc1)F)/NC.I
• Canonical SMILES: CN/C(=N/N)/c1ccc(cc1)F.I
• InChI: InChI=1S/C8H10FN3.HI/c1-11-8(12-10)6-2-4-7(9)5-3-6;/h2-5H,10H2,1H3,(H,11,12);1H
• InChIKey: AQAJDXMFCQXSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-amino-4-fluoro-N-methylbenzene-1-carboximidamide hydroiodide
• IUPAC Traditional name: N'-amino-4-fluoro-N-methylbenzenecarboximidamide hydroiodide
• Synonyms: N'-amino-4-fluoro-N-methylbenzene-1-carboximidamide hydroiodide

Database IDs

• MDL Number: MFCD18380695
• PubChem SID: 164328378
• PubChem CID: 50989453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3550382
• LogD (pH = 7.4): -0.44413045
• Log P: 1.01755
• Molar Refractivity: 46.7907 cm^3
• Polarizability: 16.954556 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%