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

C15H22BrF3N4S — CID 111863275

IUPAC2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H22BrF3N4S/c1-2-20-14(21-7-5-12-3-4-13(16)24-12)22-11-6-8-23(9-11)10-15(17,18)19/h3-4,11H,2,5-10H2,1H3,(H2,20,21,22)
InChIKeyMIKJVONVPSVNCC-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.24
Rot. Bonds6

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

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111863275) has the molecular formula C15H22BrF3N4S and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111863275
Molecular FormulaC15H22BrF3N4S
Molecular Weight427.33 g/mol
Exact Mass426.07
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H22BrF3N4S/c1-2-20-14(21-7-5-12-3-4-13(16)24-12)22-11-6-8-23(9-11)10-15(17,18)19/h3-4,11H,2,5-10H2,1H3,(H2,20,21,22)
InChIKeyMIKJVONVPSVNCC-UHFFFAOYSA-N
XLogP3.24
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.24
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'}

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Related Compounds

N'-methyl-N-(2-thiophen-2-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376481
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376633
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377510
N-[(5-bromothiophen-2-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377511
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377626
N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377627
2-[(5-Bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472010
2-[(5-Bromothiophen-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472011
1-[(5-Bromothiophen-2-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473549
1-Ethyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109512162
1-Ethyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109512163
2-Ethyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109512224

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111863275) is 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is MIKJVONVPSVNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF3N4S/c1-2-20-14(21-7-5-12-3-4-13(16)24-12)22-11-6-8-23(9-11)10-15(17,18)19/h3-4,11H,2,5-10H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 427.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111863275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).