1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine

C13H21F3N2OS — CID 103150606

IUPAC1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(CCOCC(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)11-9(7-17-4)20-10(18-11)5-6-19-8-13(14,15)16/h17H,5-8H2,1-4H3
InChIKeyVWFSSAUFDZZUGS-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.28
Rot. Bonds6

About 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine

1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 103150606) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID103150606
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1sc(CCOCC(F)(F)F)nc1C(C)(C)C
InChIInChI=1S/C13H21F3N2OS/c1-12(2,3)11-9(7-17-4)20-10(18-11)5-6-19-8-13(14,15)16/h17H,5-8H2,1-4H3
InChIKeyVWFSSAUFDZZUGS-UHFFFAOYSA-N
XLogP3.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine (CID 103150606) is 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1sc(CCOCC(F)(F)F)nc1C(C)(C)C.
What is the InChIKey of 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is VWFSSAUFDZZUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-12(2,3)11-9(7-17-4)20-10(18-11)5-6-19-8-13(14,15)16/h17H,5-8H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 310.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 103150606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).