5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one

C9H10F3NOS — CID 105123358

IUPAC5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
SMILESCc1nc(C(=O)CCCC(F)(F)F)cs1
InChIInChI=1S/C9H10F3NOS/c1-6-13-7(5-15-6)8(14)3-2-4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyWLHPPQOIOOIRMQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.37
Rot. Bonds4

About 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one

5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one (PubChem CID 105123358) has the molecular formula C9H10F3NOS and a molecular weight of 237.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
PubChem CID105123358
Molecular FormulaC9H10F3NOS
Molecular Weight237.25 g/mol
Exact Mass237.04
IUPAC Name5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one
SMILESCc1nc(C(=O)CCCC(F)(F)F)cs1
InChIInChI=1S/C9H10F3NOS/c1-6-13-7(5-15-6)8(14)3-2-4-9(10,11)12/h5H,2-4H2,1H3
InChIKeyWLHPPQOIOOIRMQ-UHFFFAOYSA-N
XLogP3.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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)-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-Butyl-1-(2-fluoro-1,3-thiazol-4-yl)-2-methylnonan-1-one
CID 146632982
2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911
[4-(Trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 166045434
Ethane;1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 171502262
2-Methyl-1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-one
CID 91571440

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one?
The IUPAC name of 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one (CID 105123358) is 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one?
The canonical SMILES for 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one is Cc1nc(C(=O)CCCC(F)(F)F)cs1.
What is the InChIKey of 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one?
The InChIKey is WLHPPQOIOOIRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS/c1-6-13-7(5-15-6)8(14)3-2-4-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one?
5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one has a molecular weight of 237.25 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2-methyl-1,3-thiazol-4-yl)pentan-1-one is sourced from PubChem (CID 105123358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).