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

C13H20F3N3S — CID 60856322

IUPAC1-(2-methyl-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)cs1
InChIInChI=1S/C13H20F3N3S/c1-9(12-7-20-10(2)18-12)17-5-11-3-4-19(6-11)8-13(14,15)16/h7,9,11,17H,3-6,8H2,1-2H3
InChIKeyKJXZMHAJRWMNQT-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.99
Rot. Bonds5

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

1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (PubChem CID 60856322) has the molecular formula C13H20F3N3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
PubChem CID60856322
Molecular FormulaC13H20F3N3S
Molecular Weight307.38 g/mol
Exact Mass307.13
IUPAC Name1-(2-methyl-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)cs1
InChIInChI=1S/C13H20F3N3S/c1-9(12-7-20-10(2)18-12)17-5-11-3-4-19(6-11)8-13(14,15)16/h7,9,11,17H,3-6,8H2,1-2H3
InChIKeyKJXZMHAJRWMNQT-UHFFFAOYSA-N
XLogP2.99
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The IUPAC name of 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine (CID 60856322) is 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine.
What is the SMILES notation for 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The canonical SMILES for 1-(2-methyl-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)cs1.
What is the InChIKey of 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
The InChIKey is KJXZMHAJRWMNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3S/c1-9(12-7-20-10(2)18-12)17-5-11-3-4-19(6-11)8-13(14,15)16/h7,9,11,17H,3-6,8H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine?
1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine has a molecular weight of 307.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine is sourced from PubChem (CID 60856322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).