1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one

C11H12F3NO3S — CID 118172595

IUPAC1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)CC
InChIInChI=1S/C11H12F3NO3S/c1-3-8(16)10-9(19(17,18)4-2)5-7(6-15-10)11(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyULQODZDSYIBQMT-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.49
Rot. Bonds4

About 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one

1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 118172595) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID118172595
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Name1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)CC
InChIInChI=1S/C11H12F3NO3S/c1-3-8(16)10-9(19(17,18)4-2)5-7(6-15-10)11(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyULQODZDSYIBQMT-UHFFFAOYSA-N
XLogP2.49
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 118172595) is 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one is CCC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)CC.
What is the InChIKey of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is ULQODZDSYIBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-8(16)10-9(19(17,18)4-2)5-7(6-15-10)11(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one?
1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 295.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 118172595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).