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

C9H9F4NO2S — CID 103476009

IUPAC1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H9F4NO2S/c1-5(15)6-2-14-7(17-6)3-16-4-9(12,13)8(10)11/h2,8H,3-4H2,1H3
InChIKeyBNOCIMIEYPBUIG-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.76
Rot. Bonds6

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

1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 103476009) has the molecular formula C9H9F4NO2S and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID103476009
Molecular FormulaC9H9F4NO2S
Molecular Weight271.24 g/mol
Exact Mass271.03
IUPAC Name1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H9F4NO2S/c1-5(15)6-2-14-7(17-6)3-16-4-9(12,13)8(10)11/h2,8H,3-4H2,1H3
InChIKeyBNOCIMIEYPBUIG-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methyl-1,3-thiazol-5-yl)ethan-1-one
CID 20815186
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-(Fluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 69675720
1-(2-(Trifluoromethyl)thiazol-5-yl)ethanone
CID 72214632
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone (CID 103476009) is 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is BNOCIMIEYPBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NO2S/c1-5(15)6-2-14-7(17-6)3-16-4-9(12,13)8(10)11/h2,8H,3-4H2,1H3.
What are the key properties of 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 271.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 103476009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).