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

C13H18BrF3N2S — CID 60856326

IUPAC1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1sccc1Br
InChIInChI=1S/C13H18BrF3N2S/c1-9(12-11(14)3-5-20-12)18-6-10-2-4-19(7-10)8-13(15,16)17/h3,5,9-10,18H,2,4,6-8H2,1H3
InChIKeyMGHMKQGUDJTRHU-UHFFFAOYSA-N
MW371.27 g/mol
LogP4.05
Rot. Bonds5

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

1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 60856326) has the molecular formula C13H18BrF3N2S and a molecular weight of 371.27 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID60856326
Molecular FormulaC13H18BrF3N2S
Molecular Weight371.27 g/mol
Exact Mass370.03
IUPAC Name1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1sccc1Br
InChIInChI=1S/C13H18BrF3N2S/c1-9(12-11(14)3-5-20-12)18-6-10-2-4-19(7-10)8-13(15,16)17/h3,5,9-10,18H,2,4,6-8H2,1H3
InChIKeyMGHMKQGUDJTRHU-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

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

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Related Compounds

1-thiophen-2-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855966
1-pyridin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855968
1-(2,5-dimethylthiophen-3-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855461
1-(4-fluorophenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 84588050
(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 97230283
3-[[1-(3-bromothiophen-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 103271388
N-[1-(3-bromothiophen-2-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 115890816
1-(3-bromothiophen-2-yl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 79082017
N-[(4-bromo-3-methylphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 66474652
1-cyclohexyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60856486
N-[(1-ethylpiperidin-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethanamine
CID 63992298
1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 115900778

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 60856326) is 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is CC(NCC1CCN(CC(F)(F)F)C1)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is MGHMKQGUDJTRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2S/c1-9(12-11(14)3-5-20-12)18-6-10-2-4-19(7-10)8-13(15,16)17/h3,5,9-10,18H,2,4,6-8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(3-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-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 60856326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).