2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine

C10H13BrFN3 — CID 62362008

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN3/c1-2-14-10(13)15-6-7-5-8(11)3-4-9(7)12/h3-5H,2,6H2,1H3,(H3,13,14,15)
InChIKeyWEBUXUUMJYSIQD-UHFFFAOYSA-N
MW274.14 g/mol
LogP2.01
Rot. Bonds3

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine (PubChem CID 62362008) has the molecular formula C10H13BrFN3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine
PubChem CID62362008
Molecular FormulaC10H13BrFN3
Molecular Weight274.14 g/mol
Exact Mass273.03
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C10H13BrFN3/c1-2-14-10(13)15-6-7-5-8(11)3-4-9(7)12/h3-5H,2,6H2,1H3,(H3,13,14,15)
InChIKeyWEBUXUUMJYSIQD-UHFFFAOYSA-N
XLogP2.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 52.01
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-2-fluorophenyl)methyl]-1-ethylguanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine (CID 62362008) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine is CCN/C(N)=N/Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine?
The InChIKey is WEBUXUUMJYSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3/c1-2-14-10(13)15-6-7-5-8(11)3-4-9(7)12/h3-5H,2,6H2,1H3,(H3,13,14,15).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine has a molecular weight of 274.14 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethylguanidine is sourced from PubChem (CID 62362008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).