1-(3,4-difluorophenyl)guanidine

• ChemBase ID: 117564
• Molecular Formular: C7H7F2N3
• Molecular Mass: 171.1473864
• Monoisotopic Mass: 171.06080368
• SMILES: C(=N)(Nc1cc(c(cc1)F)F)N
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H7F2N3/c8-5-2-1-4(3-6(5)9)12-7(10)11/h1-3H,(H4,10,11,12)
• InChIKey: UZWVFWWLTQMFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)guanidine
• IUPAC Traditional name: 1-(3,4-difluorophenyl)guanidine
• Synonyms: N-(3,4-difluorophenyl)guanidine

Database IDs

• MDL Number: MFCD16653200
• PubChem SID: 162102494
• PubChem CID: 18516942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1775495
• LogD (pH = 7.4): -0.88932675
• Log P: 1.2326427
• Molar Refractivity: 52.6246 cm^3
• Polarizability: 14.651934 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.684

Product Information

• Purity: 95+%