1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

C14H22F3N3S — CID 60855630

IUPAC1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCc1nc(C(C)NCC2CCN(CC(F)(F)F)C2)c(C)s1
InChIInChI=1S/C14H22F3N3S/c1-9(13-10(2)21-11(3)19-13)18-6-12-4-5-20(7-12)8-14(15,16)17/h9,12,18H,4-8H2,1-3H3
InChIKeyHKRAGHQFEXUGEO-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.29
Rot. Bonds5

About 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine

1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 60855630) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID60855630
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC Name1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
SMILESCc1nc(C(C)NCC2CCN(CC(F)(F)F)C2)c(C)s1
InChIInChI=1S/C14H22F3N3S/c1-9(13-10(2)21-11(3)19-13)18-6-12-4-5-20(7-12)8-14(15,16)17/h9,12,18H,4-8H2,1-3H3
InChIKeyHKRAGHQFEXUGEO-UHFFFAOYSA-N
XLogP3.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 60855630) is 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is Cc1nc(C(C)NCC2CCN(CC(F)(F)F)C2)c(C)s1.
What is the InChIKey of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is HKRAGHQFEXUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-9(13-10(2)21-11(3)19-13)18-6-12-4-5-20(7-12)8-14(15,16)17/h9,12,18H,4-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 321.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 60855630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).