4-(dimethylamino)-3-fluorobenzene-1-carboximidamide dihydrochloride

• ChemBase ID: 239379
• Molecular Formular: C9H14Cl2FN3
• Molecular Mass: 254.1319632
• Monoisotopic Mass: 253.05488104
• SMILES: c1(c(ccc(C(=N)N)c1)N(C)C)F.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(c(c1)F)N(C)C.Cl.Cl
• InChI: InChI=1S/C9H12FN3.2ClH/c1-13(2)8-4-3-6(9(11)12)5-7(8)10;;/h3-5H,1-2H3,(H3,11,12);2*1H
• InChIKey: LCNVZTQTSQSRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3-fluorobenzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-(dimethylamino)-3-fluorobenzenecarboximidamide dihydrochloride
• Synonyms: 4-(dimethylamino)-3-fluorobenzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD22378733
• PubChem SID: 164295289
• PubChem CID: 71756401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2709533
• LogD (pH = 7.4): -1.2673973
• Log P: 1.1444601
• Molar Refractivity: 62.3755 cm^3
• Polarizability: 18.512794 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%