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

C14H20BrF3N4S — CID 111863298

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20BrF3N4S/c1-19-13(20-6-4-11-2-3-12(15)23-11)21-10-5-7-22(8-10)9-14(16,17)18/h2-3,10H,4-9H2,1H3,(H2,19,20,21)
InChIKeyNASYHJKLCIADAY-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.85
Rot. Bonds5

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

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111863298) has the molecular formula C14H20BrF3N4S and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111863298
Molecular FormulaC14H20BrF3N4S
Molecular Weight413.31 g/mol
Exact Mass412.05
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H20BrF3N4S/c1-19-13(20-6-4-11-2-3-12(15)23-11)21-10-5-7-22(8-10)9-14(16,17)18/h2-3,10H,4-9H2,1H3,(H2,19,20,21)
InChIKeyNASYHJKLCIADAY-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111863298) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is NASYHJKLCIADAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N4S/c1-19-13(20-6-4-11-2-3-12(15)23-11)21-10-5-7-22(8-10)9-14(16,17)18/h2-3,10H,4-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 413.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111863298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).