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

C14H17BrFN3 — CID 136922127

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCc1cc(Br)ccc1F)NCC
InChIInChI=1S/C14H17BrFN3/c1-3-8-18-14(17-4-2)19-9-7-11-10-12(15)5-6-13(11)16/h1,5-6,10H,4,7-9H2,2H3,(H2,17,18,19)
InChIKeyTXPBWAOXMOUNAW-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.32
Rot. Bonds5

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

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 136922127) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID136922127
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCc1cc(Br)ccc1F)NCC
InChIInChI=1S/C14H17BrFN3/c1-3-8-18-14(17-4-2)19-9-7-11-10-12(15)5-6-13(11)16/h1,5-6,10H,4,7-9H2,2H3,(H2,17,18,19)
InChIKeyTXPBWAOXMOUNAW-UHFFFAOYSA-N
XLogP2.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.32
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]-1,3-diethylguanidine
CID 110926886
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
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-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-prop-2-ynylguanidine
CID 136922921
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
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
4-bromo-2-but-3-ynyl-1-fluorobenzene
CID 83933892

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine (CID 136922127) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CCc1cc(Br)ccc1F)NCC.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is TXPBWAOXMOUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-8-18-14(17-4-2)19-9-7-11-10-12(15)5-6-13(11)16/h1,5-6,10H,4,7-9H2,2H3,(H2,17,18,19).
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 326.21 g/mol, XLogP of 2.32, 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-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 136922127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).