3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one

C16H12F3NO4S — CID 102213867

IUPAC3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one
SMILESCC1=CN(S(=O)(=O)C(F)(F)F)C=CC1c1c2cccccc-2oc1=O
InChIInChI=1S/C16H12F3NO4S/c1-10-9-20(25(22,23)16(17,18)19)8-7-11(10)14-12-5-3-2-4-6-13(12)24-15(14)21/h2-9,11H,1H3
InChIKeyOMUDYAIAWJHDEH-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.41
Rot. Bonds2

About 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one

3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one (PubChem CID 102213867) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one
PubChem CID102213867
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one
SMILESCC1=CN(S(=O)(=O)C(F)(F)F)C=CC1c1c2cccccc-2oc1=O
InChIInChI=1S/C16H12F3NO4S/c1-10-9-20(25(22,23)16(17,18)19)8-7-11(10)14-12-5-3-2-4-6-13(12)24-15(14)21/h2-9,11H,1H3
InChIKeyOMUDYAIAWJHDEH-UHFFFAOYSA-N
XLogP3.41
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-methyl-5-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]pyrrol-2-yl]-1-(trifluoromethylsulfonyl)-4H-pyridine
CID 101379271
3-(2-oxocyclohepta[b]furan-3-yl)cyclohepta[b]furan-2-one
CID 102393739
3,4-diphenyl-1-(trifluoromethylsulfonyl)pyrrole-2,5-dione
CID 151983215
dimethyl-(2-oxocyclohepta[b]furan-3-yl)sulfanium
CID 102393733
3-benzoylcyclohepta[b]furan-2-one
CID 139790791
2-[2-[4-(trifluoromethylsulfonyl)triazol-1-yl]ethyl]isoindole-1,3-dione
CID 122395379
2-(benzotriazol-1-yl)-1-phenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
CID 3337260
N,3,4-trimethyl-1-(trifluoromethylsulfonyl)-4H-pyrimidin-2-imine
CID 132569056
4-dimethoxyphosphoryl-1-(trifluoromethylsulfonyl)-4H-pyridine
CID 639222
2,5-diphenyl-1,4-bis(trifluoromethylsulfonyl)piperazine
CID 53305234
2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline
CID 25172755
[2-(1,3-dioxoisoindol-2-yl)cyclopent-3-en-1-yl] trifluoromethanesulfonate
CID 13319660

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one?
The IUPAC name of 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one (CID 102213867) is 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one.
What is the SMILES notation for 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one?
The canonical SMILES for 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one is CC1=CN(S(=O)(=O)C(F)(F)F)C=CC1c1c2cccccc-2oc1=O.
What is the InChIKey of 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one?
The InChIKey is OMUDYAIAWJHDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-10-9-20(25(22,23)16(17,18)19)8-7-11(10)14-12-5-3-2-4-6-13(12)24-15(14)21/h2-9,11H,1H3.
What are the key properties of 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one?
3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one has a molecular weight of 371.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]cyclohepta[b]furan-2-one is sourced from PubChem (CID 102213867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).