N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine

C13H21F3N2OS — CID 103150625

IUPACN-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1C(C)C
InChIInChI=1S/C13H21F3N2OS/c1-4-17-7-10-12(9(2)3)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyYQDTYGMKDLOKHY-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.50
Rot. Bonds8

About N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine

N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 103150625) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID103150625
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(CCOCC(F)(F)F)nc1C(C)C
InChIInChI=1S/C13H21F3N2OS/c1-4-17-7-10-12(9(2)3)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3
InChIKeyYQDTYGMKDLOKHY-UHFFFAOYSA-N
XLogP3.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethanamine
CID 135377698
1-[4-Methyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethanamine
CID 135377699
2-cyclohexyl-N-[2-[5-ethyl-2-(2,2,2-trifluoroethoxy)-1,3-thiazol-4-yl]ethyl]ethanamine
CID 155347357
2-cyclohexyl-N-[2-[2-(2,2-difluoroethoxy)-5-ethyl-1,3-thiazol-4-yl]ethyl]ethanamine
CID 155347379
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine
CID 43755116
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855630
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-difluoroethanamine
CID 61193229
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2,2-trifluoroethanamine
CID 61193341
N-ethyl-1-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanamine
CID 61392584
N-[1-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 61392585
N-methyl-1-[4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanamine
CID 61392803
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 61490310

Frequently Asked Questions

What is the IUPAC name of N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine (CID 103150625) is N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(CCOCC(F)(F)F)nc1C(C)C.
What is the InChIKey of N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is YQDTYGMKDLOKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-4-17-7-10-12(9(2)3)18-11(20-10)5-6-19-8-13(14,15)16/h9,17H,4-8H2,1-3H3.
What are the key properties of N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 310.39 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 103150625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).