2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole

C17H14F3NO2S — CID 152905987

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole
SMILESFC(F)(F)C1=CCC(n2cccc2-c2scc3c2OCCO3)C=C1
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)11-3-5-12(6-4-11)21-7-1-2-13(21)16-15-14(10-24-16)22-8-9-23-15/h1-5,7,10,12H,6,8-9H2
InChIKeyUGGGDGJSDVZAOC-UHFFFAOYSA-N
MW353.37 g/mol
LogP4.98
Rot. Bonds2

About 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole (PubChem CID 152905987) has the molecular formula C17H14F3NO2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole
PubChem CID152905987
Molecular FormulaC17H14F3NO2S
Molecular Weight353.37 g/mol
Exact Mass353.07
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole
SMILESFC(F)(F)C1=CCC(n2cccc2-c2scc3c2OCCO3)C=C1
InChIInChI=1S/C17H14F3NO2S/c18-17(19,20)11-3-5-12(6-4-11)21-7-1-2-13(21)16-15-14(10-24-16)22-8-9-23-15/h1-5,7,10,12H,6,8-9H2
InChIKeyUGGGDGJSDVZAOC-UHFFFAOYSA-N
XLogP4.98
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-pyrrole
CID 17865566
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-phenylpyrrole
CID 58381824
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(4-fluorophenyl)pyrrole
CID 58381822
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-methylpyrrole
CID 58381820
2-(2,4-Difluorophenyl)-4-(7-octyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
CID 56642312
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole
CID 58381818
2-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole
CID 159985552
4-[4-[5-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-pyridinyl]-1,1,1-trifluoro-4-iminobut-2-en-2-amine
CID 161065780
5,7-Di-2-pyridyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 90703678
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-phenyl-1H-pyrrole
CID 132548149
5-Methyl-2-[5-(5-methyl-2-pyridinyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyridine
CID 134948007
2,6-Bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)pyridine
CID 139180902

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole (CID 152905987) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole is FC(F)(F)C1=CCC(n2cccc2-c2scc3c2OCCO3)C=C1.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole?
The InChIKey is UGGGDGJSDVZAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2S/c18-17(19,20)11-3-5-12(6-4-11)21-7-1-2-13(21)16-15-14(10-24-16)22-8-9-23-15/h1-5,7,10,12H,6,8-9H2.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole has a molecular weight of 353.37 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole is sourced from PubChem (CID 152905987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).