2-(5-bromo-4-fluoro-2-methylphenyl)guanidine

C8H9BrFN3 — CID 107594089

IUPAC2-(5-bromo-4-fluoro-2-methylphenyl)guanidine
SMILESCc1cc(F)c(Br)cc1N=C(N)N
InChIInChI=1S/C8H9BrFN3/c1-4-2-6(10)5(9)3-7(4)13-8(11)12/h2-3H,1H3,(H4,11,12,13)
InChIKeyWFWOLUIZKZLQIS-UHFFFAOYSA-N
MW246.08 g/mol
LogP1.80
Rot. Bonds1

About 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine

2-(5-bromo-4-fluoro-2-methylphenyl)guanidine (PubChem CID 107594089) has the molecular formula C8H9BrFN3 and a molecular weight of 246.08 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-methylphenyl)guanidine
PubChem CID107594089
Molecular FormulaC8H9BrFN3
Molecular Weight246.08 g/mol
Exact Mass245.00
IUPAC Name2-(5-bromo-4-fluoro-2-methylphenyl)guanidine
SMILESCc1cc(F)c(Br)cc1N=C(N)N
InChIInChI=1S/C8H9BrFN3/c1-4-2-6(10)5(9)3-7(4)13-8(11)12/h2-3H,1H3,(H4,11,12,13)
InChIKeyWFWOLUIZKZLQIS-UHFFFAOYSA-N
XLogP1.80
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.08
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine?
The IUPAC name of 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine (CID 107594089) is 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine is Cc1cc(F)c(Br)cc1N=C(N)N.
What is the InChIKey of 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine?
The InChIKey is WFWOLUIZKZLQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN3/c1-4-2-6(10)5(9)3-7(4)13-8(11)12/h2-3H,1H3,(H4,11,12,13).
What are the key properties of 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine?
2-(5-bromo-4-fluoro-2-methylphenyl)guanidine has a molecular weight of 246.08 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-methylphenyl)guanidine is sourced from PubChem (CID 107594089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).