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

C28H20F6N2O2S — CID 159985552

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2)cc1.FC(F)(F)c1ccc(-n2cccc2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C17H12F3NO2S.C11H8F3N/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;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-7,10H,8-9H2;1-8H
InChIKeyOGHBVOFTLSCXMG-UHFFFAOYSA-N
MW562.54 g/mol
LogP8.49
Rot. Bonds3

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

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 159985552) has the molecular formula C28H20F6N2O2S and a molecular weight of 562.54 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;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;1-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID159985552
Molecular FormulaC28H20F6N2O2S
Molecular Weight562.54 g/mol
Exact Mass562.11
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole
SMILESFC(F)(F)c1ccc(-n2cccc2)cc1.FC(F)(F)c1ccc(-n2cccc2-c2scc3c2OCCO3)cc1
InChIInChI=1S/C17H12F3NO2S.C11H8F3N/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;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-7,10H,8-9H2;1-8H
InChIKeyOGHBVOFTLSCXMG-UHFFFAOYSA-N
XLogP8.49
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.54
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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;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;1-[4-(trifluoromethyl)phenyl]pyrrole (CID 159985552) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;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;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;1-[4-(trifluoromethyl)phenyl]pyrrole is FC(F)(F)c1ccc(-n2cccc2)cc1.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;1-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is OGHBVOFTLSCXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S.C11H8F3N/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;12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-7,10H,8-9H2;1-8H.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-[4-(trifluoromethyl)phenyl]pyrrole;1-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 562.54 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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;1-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 159985552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).