1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone

C13H16F3NO4S — CID 167783025

IUPAC1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCCS(=O)(=O)CCCOc1nc(C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C13H16F3NO4S/c1-3-22(19,20)8-4-7-21-12-10(9(2)18)5-6-11(17-12)13(14,15)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyHYNQRBBJJWHMIB-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.51
Rot. Bonds7

About 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone

1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 167783025) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID167783025
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Name1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCCS(=O)(=O)CCCOc1nc(C(F)(F)F)ccc1C(C)=O
InChIInChI=1S/C13H16F3NO4S/c1-3-22(19,20)8-4-7-21-12-10(9(2)18)5-6-11(17-12)13(14,15)16/h5-6H,3-4,7-8H2,1-2H3
InChIKeyHYNQRBBJJWHMIB-UHFFFAOYSA-N
XLogP2.51
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pentoxy-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79869695
2-[2-(diethylamino)ethoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79876173
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 115942033
1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 2782900
1-[2-[(1,1-dioxothian-3-yl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 167886751
2-(2-propan-2-yloxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877115
2-(2-hydroxyethoxy)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877386
2-[2-(dimethylamino)-2-methylpropoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79876340
2-(2-propoxyethoxy)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877333
2-propan-2-yloxy-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79877639
acetic acid;[2-ethoxy-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 171929343
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 167783025) is 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone is CCS(=O)(=O)CCCOc1nc(C(F)(F)F)ccc1C(C)=O.
What is the InChIKey of 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is HYNQRBBJJWHMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-3-22(19,20)8-4-7-21-12-10(9(2)18)5-6-11(17-12)13(14,15)16/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 339.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylsulfonylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 167783025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).