4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one

C8H5F6NOS — CID 103311562

IUPAC4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1cncs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NOS/c9-7(10,11)6(8(12,13)14)5(16)1-4-2-15-3-17-4/h2-3,6H,1H2
InChIKeyRSGOABDFOQBNAL-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.00
Rot. Bonds3

About 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311562) has the molecular formula C8H5F6NOS and a molecular weight of 277.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311562
Molecular FormulaC8H5F6NOS
Molecular Weight277.19 g/mol
Exact Mass277.00
IUPAC Name4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1cncs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H5F6NOS/c9-7(10,11)6(8(12,13)14)5(16)1-4-2-15-3-17-4/h2-3,6H,1H2
InChIKeyRSGOABDFOQBNAL-UHFFFAOYSA-N
XLogP3.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopentan-1-one
CID 106784117
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-1-one
CID 80477340
1-(1,3-Thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146912
4-(2,2-Difluoroethoxy)-1-(1,3-thiazol-5-yl)butan-2-one
CID 103147227
2-(1,3-Thiazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 105126156
1-(4,4-Difluorocyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 105126185
3-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782430
Cyclopropyl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782439
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782491
4,4,4-Trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782582
2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclohexan-1-one
CID 106784055
2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopentan-1-one
CID 106784056

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one (CID 103311562) is 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one is O=C(Cc1cncs1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is RSGOABDFOQBNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NOS/c9-7(10,11)6(8(12,13)14)5(16)1-4-2-15-3-17-4/h2-3,6H,1H2.
What are the key properties of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 277.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).