1-(3-fluoro-4-methylphenyl)guanidine

• ChemBase ID: 117543
• Molecular Formular: C8H10FN3
• Molecular Mass: 167.1835032
• Monoisotopic Mass: 167.08587556
• SMILES: C(=N)(Nc1cc(c(cc1)C)F)N
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C8H10FN3/c1-5-2-3-6(4-7(5)9)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: AWTJHZXPMFIOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methylphenyl)guanidine
• IUPAC Traditional name: 1-(3-fluoro-4-methylphenyl)guanidine
• Synonyms: N-(3-fluoro-4-methylphenyl)guanidine

Database IDs

• CAS Number: 46117-85-5
• MDL Number: MFCD16653184
• PubChem SID: 162102656
• PubChem CID: 12253695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8097175
• LogD (pH = 7.4): -0.655055
• Log P: 1.6033622
• Molar Refractivity: 57.4494 cm^3
• Polarizability: 16.615274 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.829

Product Information

• Purity: 95+%