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

C9H10F3NO2S — CID 106785027

IUPAC3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCCOCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-2-15-4-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3
InChIKeyLWYJHSWMAVLIPV-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.77
Rot. Bonds5

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

3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (PubChem CID 106785027) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
PubChem CID106785027
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
SMILESCCOCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-2-15-4-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3
InChIKeyLWYJHSWMAVLIPV-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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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one (CID 106785027) is 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is CCOCCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is LWYJHSWMAVLIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-2-15-4-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one?
3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one 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 3-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 106785027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).