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

C17H12F3NO2S — CID 58381818

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C17H12F3NO2S/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/h1-7,10H,8-9H2
InChIKeyVCOJQFKDJBZUES-UHFFFAOYSA-N
MW351.35 g/mol
LogP5.00
Rot. Bonds2

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

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 58381818) has the molecular formula C17H12F3NO2S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID58381818
Molecular FormulaC17H12F3NO2S
Molecular Weight351.35 g/mol
Exact Mass351.05
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C17H12F3NO2S/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/h1-7,10H,8-9H2
InChIKeyVCOJQFKDJBZUES-UHFFFAOYSA-N
XLogP5.00
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole (CID 58381818) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole is FC(F)(F)c1ccc(-n2cccc2-c2scc3c2OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is VCOJQFKDJBZUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S/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/h1-7,10H,8-9H2.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 351.35 g/mol, XLogP of 5.00, 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)phenyl]pyrrole is sourced from PubChem (CID 58381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).