3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C10H12F3NOS — CID 106782493

IUPAC3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NOS/c1-9(2,3)4-6(15)7-5-14-8(16-7)10(11,12)13/h5H,4H2,1-3H3
InChIKeyGOBGJQQYHKKQQU-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.78
Rot. Bonds2

About 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782493) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782493
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCC(C)(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NOS/c1-9(2,3)4-6(15)7-5-14-8(16-7)10(11,12)13/h5H,4H2,1-3H3
InChIKeyGOBGJQQYHKKQQU-UHFFFAOYSA-N
XLogP3.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782493) is 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CC(C)(C)CC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is GOBGJQQYHKKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-9(2,3)4-6(15)7-5-14-8(16-7)10(11,12)13/h5H,4H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 251.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).