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

C8H8F3NOS — CID 105106853

IUPAC4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C8H8F3NOS/c1-5-12-6(4-14-5)7(13)2-3-8(9,10)11/h4H,2-3H2,1H3
InChIKeyIJMHHFXWBXKSHJ-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.98
Rot. Bonds3

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

4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one (PubChem CID 105106853) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
PubChem CID105106853
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one
SMILESCc1nc(C(=O)CCC(F)(F)F)cs1
InChIInChI=1S/C8H8F3NOS/c1-5-12-6(4-14-5)7(13)2-3-8(9,10)11/h4H,2-3H2,1H3
InChIKeyIJMHHFXWBXKSHJ-UHFFFAOYSA-N
XLogP2.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methyl-1,3-thiazol-4-yl)ethan-1-one
CID 1475027
1-[2-(Propan-2-yl)-1,3-thiazol-4-yl]ethan-1-one
CID 64544412
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-4-yl]butan-1-one
CID 70665471
1-(2-(Trifluoromethyl)thiazol-4-yl)ethanone
CID 82657163
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]butane-1,3-dione
CID 123573167
1-[2-(1,1,2,2,2-Pentafluoroethyl)-1,3-thiazol-4-yl]ethanone
CID 126498062
1-[2-(1-Fluorocyclobutyl)-1,3-thiazol-4-yl]ethanone
CID 126498064
1-(2-Fluoro-1,3-thiazol-4-yl)ethanone
CID 130328563
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpropan-1-one
CID 130328564
1-(2-Fluoro-1,3-thiazol-4-yl)-2,2-dimethylpentan-1-one
CID 138579041
1-[2-(Trifluoromethyl)-1,3-thiazol-4-yl]propan-1-one
CID 146232258
2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one (CID 105106853) is 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one is Cc1nc(C(=O)CCC(F)(F)F)cs1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
The InChIKey is IJMHHFXWBXKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-5-12-6(4-14-5)7(13)2-3-8(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one?
4,4,4-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)butan-1-one has a molecular weight of 223.22 g/mol, XLogP of 2.98, 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-(2-methyl-1,3-thiazol-4-yl)butan-1-one is sourced from PubChem (CID 105106853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).