1-(4-bromo-2-fluorophenyl)guanidine

• ChemBase ID: 117561
• Molecular Formular: C7H7BrFN3
• Molecular Mass: 232.0529832
• Monoisotopic Mass: 230.98073746
• SMILES: C(=N)(Nc1c(cc(cc1)Br)F)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C7H7BrFN3/c8-4-1-2-6(5(9)3-4)12-7(10)11/h1-3H,(H4,10,11,12)
• InChIKey: XCMLFVHORWEGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-fluorophenyl)guanidine
• IUPAC Traditional name: 1-(4-bromo-2-fluorophenyl)guanidine
• Synonyms: N-(4-bromo-2-fluorophenyl)guanidine

Database IDs

• MDL Number: MFCD16653197
• PubChem SID: 162102677
• PubChem CID: 45496566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5313389
• LogD (pH = 7.4): 0.19938245
• Log P: 1.8586934
• Molar Refractivity: 60.031 cm^3
• Polarizability: 17.855614 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.329

Product Information

• Purity: 95+%