1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

C13H18ClF3N2S — CID 60856954

IUPAC1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClF3N2S/c1-9(11-2-3-12(14)20-11)18-6-10-4-5-19(7-10)8-13(15,16)17/h2-3,9-10,18H,4-8H2,1H3
InChIKeyOSAKGLWBUUVCMI-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.94
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 60856954) has the molecular formula C13H18ClF3N2S and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID60856954
Molecular FormulaC13H18ClF3N2S
Molecular Weight326.82 g/mol
Exact Mass326.08
IUPAC Name1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClF3N2S/c1-9(11-2-3-12(14)20-11)18-6-10-4-5-19(7-10)8-13(15,16)17/h2-3,9-10,18H,4-8H2,1H3
InChIKeyOSAKGLWBUUVCMI-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 60856954) is 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is CC(NCC1CCN(CC(F)(F)F)C1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is OSAKGLWBUUVCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2S/c1-9(11-2-3-12(14)20-11)18-6-10-4-5-19(7-10)8-13(15,16)17/h2-3,9-10,18H,4-8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 326.82 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 60856954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).