3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

C9H8F5NO2S — CID 106782674

IUPAC3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESO=C(CCOCC(F)F)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H8F5NO2S/c10-7(11)4-17-2-1-5(16)6-3-15-8(18-6)9(12,13)14/h3,7H,1-2,4H2
InChIKeyKAXSHGMKRHBBMH-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.02
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 106782674) has the molecular formula C9H8F5NO2S and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID106782674
Molecular FormulaC9H8F5NO2S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESO=C(CCOCC(F)F)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H8F5NO2S/c10-7(11)4-17-2-1-5(16)6-3-15-8(18-6)9(12,13)14/h3,7H,1-2,4H2
InChIKeyKAXSHGMKRHBBMH-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.02
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 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
Ethyl 2,2-difluoro-3-oxo-3-(1,3-thiazol-5-yl)propanoate
CID 80478332
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
1-(2,2,3,3-Tetrafluoropropoxy)-3-(1,3-thiazol-5-yl)propan-2-one
CID 103473773
1-[2-(2,2,3,3-Tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone
CID 103476009
(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
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782436

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 106782674) is 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is O=C(CCOCC(F)F)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is KAXSHGMKRHBBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5NO2S/c10-7(11)4-17-2-1-5(16)6-3-15-8(18-6)9(12,13)14/h3,7H,1-2,4H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 289.23 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 106782674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).