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

C10H12F3NO2S — CID 106784866

IUPAC4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-2-16-5-3-4-7(15)8-6-14-9(17-8)10(11,12)13/h6H,2-5H2,1H3
InChIKeyMELQPHBRSGNIQD-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.16
Rot. Bonds6

About 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106784866) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106784866
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCCOCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-2-16-5-3-4-7(15)8-6-14-9(17-8)10(11,12)13/h6H,2-5H2,1H3
InChIKeyMELQPHBRSGNIQD-UHFFFAOYSA-N
XLogP3.16
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.16
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 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106784866) is 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is CCOCCCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is MELQPHBRSGNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-2-16-5-3-4-7(15)8-6-14-9(17-8)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 267.27 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106784866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).