2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide

C14H20BrFIN3 — CID 119120172

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(Br)ccc1F)NC1CCCC1
InChIInChI=1S/C14H19BrFN3.HI/c15-11-5-6-13(16)10(9-11)7-8-18-14(17)19-12-3-1-2-4-12;/h5-6,9,12H,1-4,7-8H2,(H3,17,18,19);1H
InChIKeyIFKVLPPXFSCRDW-UHFFFAOYSA-N
MW456.14 g/mol
LogP3.60
Rot. Bonds4

About 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide (PubChem CID 119120172) has the molecular formula C14H20BrFIN3 and a molecular weight of 456.14 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
PubChem CID119120172
Molecular FormulaC14H20BrFIN3
Molecular Weight456.14 g/mol
Exact Mass454.99
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(Br)ccc1F)NC1CCCC1
InChIInChI=1S/C14H19BrFN3.HI/c15-11-5-6-13(16)10(9-11)7-8-18-14(17)19-12-3-1-2-4-12;/h5-6,9,12H,1-4,7-8H2,(H3,17,18,19);1H
InChIKeyIFKVLPPXFSCRDW-UHFFFAOYSA-N
XLogP3.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.14
LogP ≤ 53.60
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111077844
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077796
1-cyclopentyl-2-[2-(2-methylphenyl)ethyl]guanidine
CID 78989923
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-cyclopentyl-2-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965424
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
CID 122095501
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
1-cyclohexyl-2-(2-phenylethyl)guanidine
CID 62364481
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328522
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide (CID 119120172) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide is I.N/C(=N\CCc1cc(Br)ccc1F)NC1CCCC1.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide?
The InChIKey is IFKVLPPXFSCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3.HI/c15-11-5-6-13(16)10(9-11)7-8-18-14(17)19-12-3-1-2-4-12;/h5-6,9,12H,1-4,7-8H2,(H3,17,18,19);1H.
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide?
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide has a molecular weight of 456.14 g/mol, XLogP of 3.60, 4 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-cyclopentylguanidine;hydroiodide is sourced from PubChem (CID 119120172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).