2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C14H21BrF3IN4S — CID 111915136

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H20BrF3N4S.HI/c1-2-19-13(20-7-11-3-4-12(15)23-11)21-10-5-6-22(8-10)9-14(16,17)18;/h3-4,10H,2,5-9H2,1H3,(H2,19,20,21);1H
InChIKeyJHEQJZBVQZFICD-UHFFFAOYSA-N
MW541.22 g/mol
LogP3.82
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915136) has the molecular formula C14H21BrF3IN4S and a molecular weight of 541.22 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111915136
Molecular FormulaC14H21BrF3IN4S
Molecular Weight541.22 g/mol
Exact Mass539.97
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H20BrF3N4S.HI/c1-2-19-13(20-7-11-3-4-12(15)23-11)21-10-5-6-22(8-10)9-14(16,17)18;/h3-4,10H,2,5-9H2,1H3,(H2,19,20,21);1H
InChIKeyJHEQJZBVQZFICD-UHFFFAOYSA-N
XLogP3.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.22
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915136) is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is JHEQJZBVQZFICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N4S.HI/c1-2-19-13(20-7-11-3-4-12(15)23-11)21-10-5-6-22(8-10)9-14(16,17)18;/h3-4,10H,2,5-9H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 541.22 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).