3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one

C7H8F3NO2S — CID 115659269

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CCOCC(F)(F)F
InChIInChI=1S/C7H8F3NO2S/c8-7(9,10)5-13-3-1-11-2-4-14-6(11)12/h2,4H,1,3,5H2
InChIKeyLBGICIJGDFAQFQ-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.49
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one

3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one (PubChem CID 115659269) has the molecular formula C7H8F3NO2S and a molecular weight of 227.21 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one
PubChem CID115659269
Molecular FormulaC7H8F3NO2S
Molecular Weight227.21 g/mol
Exact Mass227.02
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one
SMILESO=c1sccn1CCOCC(F)(F)F
InChIInChI=1S/C7H8F3NO2S/c8-7(9,10)5-13-3-1-11-2-4-14-6(11)12/h2,4H,1,3,5H2
InChIKeyLBGICIJGDFAQFQ-UHFFFAOYSA-N
XLogP1.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.49
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

3-(2,2,2-Trifluoroethoxymethyl)-1,3-thiazol-2-one
CID 106706330
3-[3-(2,2,2-Trifluoroethoxy)propyl]-1,3-thiazol-2-one
CID 115659265
3-[2-(Trifluoromethoxy)ethyl]-1,3-thiazol-2-one
CID 116622715
3-[2-(2-Sulfanylethoxy)ethyl]-1,3-thiazol-2-one
CID 80031214
3-(2-Propoxyethyl)-1,3-thiazol-2-one
CID 106458071
3-(2-Methoxyethyl)-1,3-thiazol-2-one
CID 115646842
3-(2-Ethoxyethyl)-1,3-thiazol-2-one
CID 115749770

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one (CID 115659269) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one is O=c1sccn1CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one?
The InChIKey is LBGICIJGDFAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2S/c8-7(9,10)5-13-3-1-11-2-4-14-6(11)12/h2,4H,1,3,5H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one?
3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one has a molecular weight of 227.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 115659269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).