2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine

C13H15BrFN3 — CID 111850360

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cc(Br)ccc1F)NCC
InChIInChI=1S/C13H15BrFN3/c1-3-7-17-13(16-4-2)18-9-10-8-11(14)5-6-12(10)15/h1,5-6,8H,4,7,9H2,2H3,(H2,16,17,18)
InChIKeyJVMQXIZCNPMUQB-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.28
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111850360) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111850360
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cc(Br)ccc1F)NCC
InChIInChI=1S/C13H15BrFN3/c1-3-7-17-13(16-4-2)18-9-10-8-11(14)5-6-12(10)15/h1,5-6,8H,4,7,9H2,2H3,(H2,16,17,18)
InChIKeyJVMQXIZCNPMUQB-UHFFFAOYSA-N
XLogP2.28
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922127
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963547
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713365
3-[[N'-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111942295
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708375
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
CID 110926151
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941276
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658655
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111850360) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1cc(Br)ccc1F)NCC.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is JVMQXIZCNPMUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-3-7-17-13(16-4-2)18-9-10-8-11(14)5-6-12(10)15/h1,5-6,8H,4,7,9H2,2H3,(H2,16,17,18).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 312.19 g/mol, XLogP of 2.28, 4 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-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111850360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).