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

C12H18F3N3S — CID 64993541

IUPAC1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1nccs1
InChIInChI=1S/C12H18F3N3S/c1-9(11-16-3-5-19-11)17-6-10-2-4-18(7-10)8-12(13,14)15/h3,5,9-10,17H,2,4,6-8H2,1H3
InChIKeyLVIBOEAIXMEXAH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.68
Rot. Bonds5

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

1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 64993541) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID64993541
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCC(NCC1CCN(CC(F)(F)F)C1)c1nccs1
InChIInChI=1S/C12H18F3N3S/c1-9(11-16-3-5-19-11)17-6-10-2-4-18(7-10)8-12(13,14)15/h3,5,9-10,17H,2,4,6-8H2,1H3
InChIKeyLVIBOEAIXMEXAH-UHFFFAOYSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 64993541) is 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is CC(NCC1CCN(CC(F)(F)F)C1)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is LVIBOEAIXMEXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-9(11-16-3-5-19-11)17-6-10-2-4-18(7-10)8-12(13,14)15/h3,5,9-10,17H,2,4,6-8H2,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 293.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 64993541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).