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

C10H12F3NO3S — CID 106782577

IUPAC2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOC(OCC)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO3S/c1-3-16-8(17-4-2)7(15)6-5-14-9(18-6)10(11,12)13/h5,8H,3-4H2,1-2H3
InChIKeyWCHHQHWSUSWHMX-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.74
Rot. Bonds6

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

2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 106782577) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID106782577
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOC(OCC)C(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO3S/c1-3-16-8(17-4-2)7(15)6-5-14-9(18-6)10(11,12)13/h5,8H,3-4H2,1-2H3
InChIKeyWCHHQHWSUSWHMX-UHFFFAOYSA-N
XLogP2.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxo-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]acetate
CID 155978068
1-(2-Ethenyl-1,3-thiazol-5-yl)-2-ethoxyethanone;1,1,1-trifluoroethane
CID 142920659
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-Methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782452
2-Propoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782460
2-Ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782500
2-Ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782538
2-Methoxy-2-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782574
2,2-Dimethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 106782576
2-Methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782578
1,4-Oxathian-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782584

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone (CID 106782577) is 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is CCOC(OCC)C(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is WCHHQHWSUSWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-3-16-8(17-4-2)7(15)6-5-14-9(18-6)10(11,12)13/h5,8H,3-4H2,1-2H3.
What are the key properties of 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone?
2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 283.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 106782577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).