2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine

C13H19BrFN3 — CID 110926886

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1cc(Br)ccc1F)NCC
InChIInChI=1S/C13H19BrFN3/c1-3-16-13(17-4-2)18-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyVRCGAUKUAMJSNK-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.71
Rot. Bonds5

About 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine (PubChem CID 110926886) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
PubChem CID110926886
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCc1cc(Br)ccc1F)NCC
InChIInChI=1S/C13H19BrFN3/c1-3-16-13(17-4-2)18-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyVRCGAUKUAMJSNK-UHFFFAOYSA-N
XLogP2.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.71
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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Related Compounds

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922127
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328522
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111077827
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
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-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708375
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine (CID 110926886) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine is CCNC(=NCCc1cc(Br)ccc1F)NCC.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine?
The InChIKey is VRCGAUKUAMJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-3-16-13(17-4-2)18-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine?
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine has a molecular weight of 316.22 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine is sourced from PubChem (CID 110926886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).