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

C9H10F3NO2S — CID 106782632

IUPAC3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOC(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-5(15-2)3-6(14)7-4-13-8(16-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyCBMAKQVPKXYAMA-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.77
Rot. Bonds4

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

3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782632) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782632
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOC(C)CC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-5(15-2)3-6(14)7-4-13-8(16-7)9(10,11)12/h4-5H,3H2,1-2H3
InChIKeyCBMAKQVPKXYAMA-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-oxo-3-(1,3-thiazol-5-yl)propanoate
CID 80478263
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984
1-[2-(2,2,2-Trifluoroethoxy)-1,3-thiazol-5-yl]propan-1-one
CID 174708921
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-1-one
CID 80477340
Ethyl 2,2-difluoro-3-oxo-3-(1,3-thiazol-5-yl)propanoate
CID 80478332
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
1-[2-[2-(2,2-Difluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 103150093
1-[2-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,3-thiazol-5-yl]ethanone
CID 103150094
(2-Ethyloxolan-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 105743920
2-(Oxolan-2-yl)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782429

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782632) is 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is COC(C)CC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is CBMAKQVPKXYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-5(15-2)3-6(14)7-4-13-8(16-7)9(10,11)12/h4-5H,3H2,1-2H3.
What are the key properties of 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 253.24 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).