1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C12H15F3O2S — CID 103146891

IUPAC1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCc1ccc(CC(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C12H15F3O2S/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4H,2,5-8H2,1H3
InChIKeyCDILHWGNLBYPGB-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.39
Rot. Bonds7

About 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146891) has the molecular formula C12H15F3O2S and a molecular weight of 280.31 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146891
Molecular FormulaC12H15F3O2S
Molecular Weight280.31 g/mol
Exact Mass280.07
IUPAC Name1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCCc1ccc(CC(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C12H15F3O2S/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4H,2,5-8H2,1H3
InChIKeyCDILHWGNLBYPGB-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146891) is 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is CCc1ccc(CC(=O)CCOCC(F)(F)F)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is CDILHWGNLBYPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2S/c1-2-10-3-4-11(18-10)7-9(16)5-6-17-8-12(13,14)15/h3-4H,2,5-8H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 280.31 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).