1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

C13H18BrF3N2S — CID 107167280

IUPAC1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrF3N2S/c1-9(12-4-11(14)7-20-12)18-5-10-2-3-19(6-10)8-13(15,16)17/h4,7,9-10,18H,2-3,5-6,8H2,1H3
InChIKeyZUBPGHNOPDPDSR-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 107167280) has the molecular formula C13H18BrF3N2S and a molecular weight of 371.27 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID107167280
Molecular FormulaC13H18BrF3N2S
Molecular Weight371.27 g/mol
Exact Mass370.03
IUPAC Name1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1cc(Br)cs1
InChIInChI=1S/C13H18BrF3N2S/c1-9(12-4-11(14)7-20-12)18-5-10-2-3-19(6-10)8-13(15,16)17/h4,7,9-10,18H,2-3,5-6,8H2,1H3
InChIKeyZUBPGHNOPDPDSR-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 107167280) is 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is CC(NCC1CCN(CC(F)(F)F)C1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is ZUBPGHNOPDPDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2S/c1-9(12-4-11(14)7-20-12)18-5-10-2-3-19(6-10)8-13(15,16)17/h4,7,9-10,18H,2-3,5-6,8H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 371.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 107167280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).