N'-amino-3,5-difluoro-N-phenylbenzene-1-carboximidamide

• ChemBase ID: 245271
• Molecular Formular: C13H11F2N3
• Molecular Mass: 247.2433464
• Monoisotopic Mass: 247.09210381
• SMILES: C(=N\N)(\c1cc(cc(c1)F)F)/Nc1ccccc1
• Canonical SMILES: N/N=C(\c1cc(F)cc(c1)F)/Nc1ccccc1
• InChI: InChI=1S/C13H11F2N3/c14-10-6-9(7-11(15)8-10)13(18-16)17-12-4-2-1-3-5-12/h1-8H,16H2,(H,17,18)
• InChIKey: RRXNAOMLRIQIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-amino-3,5-difluoro-N-phenylbenzene-1-carboximidamide
• IUPAC Traditional name: N'-amino-3,5-difluoro-N-phenylbenzenecarboximidamide
• Synonyms: N'-amino-3,5-difluoro-N-phenylbenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD13454256
• PubChem SID: 164301181
• PubChem CID: 61362363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0245514
• LogD (pH = 7.4): 3.066163
• Log P: 3.0667202
• Molar Refractivity: 68.5655 cm^3
• Polarizability: 24.378277 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.104

Product Information

• Purity: 95%