2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

C9H10F3NO2S — CID 106782460

IUPAC2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCCOCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-2-3-15-5-6(14)7-4-13-8(16-7)9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyWZBNCVFNRCOAPK-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.77
Rot. Bonds5

About 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone

2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 106782460) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID106782460
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCCOCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-2-3-15-5-6(14)7-4-13-8(16-7)9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyWZBNCVFNRCOAPK-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetate
CID 155978068
2,2,2-Trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 57620089
1-[2-(2,2,2-Trifluoroethoxy)-1,3-thiazol-5-yl]ethanone
CID 58629012
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 62652804
1-(2-(Trifluoromethyl)thiazol-5-yl)ethanone
CID 72214632
1-(2-Ethenyl-1,3-thiazol-5-yl)-2-ethoxyethanone;1,1,1-trifluoroethane
CID 142920659
Carbanide;2,2,2-trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethanone;tungsten
CID 161822031
Ethane;1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 170758118
1-[2-(2,2,2-Trifluoroethoxy)-1,3-thiazol-5-yl]propan-1-one
CID 174708921
1-[2-(3,3,3-Trifluoropropyl)-1,3-thiazol-5-yl]ethanone
CID 79964750
1-[2-(Difluoromethyl)-1,3-thiazol-5-yl]ethan-1-one
CID 84767281
1-[2-(2-Fluoropropan-2-yl)-1,3-thiazol-5-yl]ethanone
CID 84770360

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 106782460) is 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is CCCOCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is WZBNCVFNRCOAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-2-3-15-5-6(14)7-4-13-8(16-7)9(10,11)12/h4H,2-3,5H2,1H3.
What are the key properties of 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 253.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 106782460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).