1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C12H13F6NOS — CID 103311529

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H13F6NOS/c1-10(2,3)7-5-21-8(19-7)4-6(20)9(11(13,14)15)12(16,17)18/h5,9H,4H2,1-3H3
InChIKeyJZFNKRMNUMSZHT-UHFFFAOYSA-N
MW333.30 g/mol
LogP4.29
Rot. Bonds3

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311529) has the molecular formula C12H13F6NOS and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311529
Molecular FormulaC12H13F6NOS
Molecular Weight333.30 g/mol
Exact Mass333.06
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCC(C)(C)c1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H13F6NOS/c1-10(2,3)7-5-21-8(19-7)4-6(20)9(11(13,14)15)12(16,17)18/h5,9H,4H2,1-3H3
InChIKeyJZFNKRMNUMSZHT-UHFFFAOYSA-N
XLogP4.29
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311529) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is CC(C)(C)c1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is JZFNKRMNUMSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NOS/c1-10(2,3)7-5-21-8(19-7)4-6(20)9(11(13,14)15)12(16,17)18/h5,9H,4H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 333.30 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).