4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole

C12H17F3N2OS — CID 170651612

IUPAC4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(N2CCC(OC(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N2OS/c1-11(2,3)9-7-19-10(16-9)17-5-4-8(6-17)18-12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyTUWCWHXXEOYVBH-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.56
Rot. Bonds2

About 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole

4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole (PubChem CID 170651612) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole
PubChem CID170651612
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(N2CCC(OC(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N2OS/c1-11(2,3)9-7-19-10(16-9)17-5-4-8(6-17)18-12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyTUWCWHXXEOYVBH-UHFFFAOYSA-N
XLogP3.56
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-Tert-butyl-1,3-thiazol-2-yl)morpholine
CID 1490753
4-methyl-N-(oxolan-3-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 68687633
2-(3-Prop-2-enoxypyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 133465422
2-Ethyl-2-methyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]morpholine
CID 133506403
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 171704069
4-Tert-butyl-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazole
CID 21392457
2-[(3S)-3-methoxypyrrolidin-1-yl]-4-methyl-1,3-thiazole
CID 57960620
4-Tert-butyl-2-pyrrolidin-1-yl-1,3-thiazole
CID 68073024
4-ethyl-N-methyl-N-(oxolan-3-yl)-1,3-thiazol-2-amine
CID 70954963
4-ethyl-2-[(3R)-3-methoxypyrrolidin-1-yl]-1,3-thiazole
CID 70954993
4-ethyl-N-methyl-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine
CID 70955021
2-[(3R)-3-ethoxypyrrolidin-1-yl]-4-methyl-1,3-thiazole
CID 70955058

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole (CID 170651612) is 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole is CC(C)(C)c1csc(N2CCC(OC(F)(F)F)C2)n1.
What is the InChIKey of 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole?
The InChIKey is TUWCWHXXEOYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-11(2,3)9-7-19-10(16-9)17-5-4-8(6-17)18-12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole?
4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole has a molecular weight of 294.34 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(trifluoromethoxy)pyrrolidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 170651612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).