1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine

C10H13BrFN3 — CID 107594093

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C10H13BrFN3/c1-3-14-10(13)15-9-5-7(11)8(12)4-6(9)2/h4-5H,3H2,1-2H3,(H3,13,14,15)
InChIKeyVHZNMUUHMRPFSN-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.64
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine

1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine (PubChem CID 107594093) has the molecular formula C10H13BrFN3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine
PubChem CID107594093
Molecular FormulaC10H13BrFN3
Molecular Weight274.14 g/mol
Exact Mass273.03
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine
SMILESCC/N=C(\N)Nc1cc(Br)c(F)cc1C
InChIInChI=1S/C10H13BrFN3/c1-3-14-10(13)15-9-5-7(11)8(12)4-6(9)2/h4-5H,3H2,1-2H3,(H3,13,14,15)
InChIKeyVHZNMUUHMRPFSN-UHFFFAOYSA-N
XLogP2.64
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.64
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 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine (CID 107594093) is 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine is CC/N=C(\N)Nc1cc(Br)c(F)cc1C.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine?
The InChIKey is VHZNMUUHMRPFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3/c1-3-14-10(13)15-9-5-7(11)8(12)4-6(9)2/h4-5H,3H2,1-2H3,(H3,13,14,15).
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine?
1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine has a molecular weight of 274.14 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-2-ethylguanidine is sourced from PubChem (CID 107594093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).