4-(dimethylamino)-3,5-difluorobenzene-1-carboximidamide

• ChemBase ID: 240256
• Molecular Formular: C9H11F2N3
• Molecular Mass: 199.2005464
• Monoisotopic Mass: 199.09210381
• SMILES: c1(c(cc(C(=N)N)cc1F)F)N(C)C
• Canonical SMILES: CN(c1c(F)cc(cc1F)C(=N)N)C
• InChI: InChI=1S/C9H11F2N3/c1-14(2)8-6(10)3-5(9(12)13)4-7(8)11/h3-4H,1-2H3,(H3,12,13)
• InChIKey: FXMDKRZZJNKKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-3,5-difluorobenzene-1-carboximidamide
• IUPAC Traditional name: 4-(dimethylamino)-3,5-difluorobenzenecarboximidamide
• Synonyms: 4-(dimethylamino)-3,5-difluorobenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD22421771
• PubChem SID: 164296166
• PubChem CID: 71695282

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1281108
• LogD (pH = 7.4): -1.11377
• Log P: 1.2871621
• Molar Refractivity: 62.5919 cm^3
• Polarizability: 18.271128 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%