N-amino-3,5-difluorobenzene-1-carboximidamide

• ChemBase ID: 272001
• Molecular Formular: C7H7F2N3
• Molecular Mass: 171.1473864
• Monoisotopic Mass: 171.06080368
• SMILES: C(=N)(c1cc(cc(c1)F)F)NN
• Canonical SMILES: NNC(=N)c1cc(F)cc(c1)F
• InChI: InChI=1S/C7H7F2N3/c8-5-1-4(7(10)12-11)2-6(9)3-5/h1-3H,11H2,(H2,10,12)
• InChIKey: ITSXIVGDMJDGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-amino-3,5-difluorobenzene-1-carboximidamide
• IUPAC Traditional name: N-amino-3,5-difluorobenzenecarboximidamide
• Synonyms: N-amino-3,5-difluorobenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD14640703
• PubChem SID: 164327911
• PubChem CID: 50989776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.429292
• LogD (pH = 7.4): -0.50024945
• Log P: 0.9474758
• Molar Refractivity: 63.1402 cm^3
• Polarizability: 14.904776 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%