1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole

C18H8F5NS2 — CID 101416590

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
SMILESFc1c(F)c(F)c(-n2c(-c3cccs3)ccc2-c2cccs2)c(F)c1F
InChIInChI=1S/C18H8F5NS2/c19-13-14(20)16(22)18(17(23)15(13)21)24-9(11-3-1-7-25-11)5-6-10(24)12-4-2-8-26-12/h1-8H
InChIKeyMHLKYJCFIBHIJK-UHFFFAOYSA-N
MW397.39 g/mol
LogP6.63
Rot. Bonds3

About 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole

1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole (PubChem CID 101416590) has the molecular formula C18H8F5NS2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
PubChem CID101416590
Molecular FormulaC18H8F5NS2
Molecular Weight397.39 g/mol
Exact Mass397.00
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole
SMILESFc1c(F)c(F)c(-n2c(-c3cccs3)ccc2-c2cccs2)c(F)c1F
InChIInChI=1S/C18H8F5NS2/c19-13-14(20)16(22)18(17(23)15(13)21)24-9(11-3-1-7-25-11)5-6-10(24)12-4-2-8-26-12/h1-8H
InChIKeyMHLKYJCFIBHIJK-UHFFFAOYSA-N
XLogP6.63
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2,5-dithiophen-2-ylpyrrole
CID 102441175
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dithiophen-2-ylpyrrole
CID 122202184
2-[1-(4-fluorophenyl)-5-thiophen-2-ylpyrrol-2-yl]ethene-1,1,2-tricarbonitrile
CID 86088595
1-prop-2-ynyl-2,5-dithiophen-2-ylpyrrole
CID 139190557
2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid
CID 3584418
3-amino-1-methyl-6-thiophen-2-ylpyridin-2-one
CID 82467248
1-phenyl-5-thiophen-2-ylimidazole
CID 11413496
thiophene;2-thiophen-2-ylthiophene
CID 158809122
4-fluoro-2-methyl-5-thiophen-2-yl-1H-pyrazol-3-one
CID 102224523
2-(3-fluorophenyl)thiophene
CID 22486407
2-fluoro-1-methyl-4-thiophen-2-ylpyrrole
CID 175124499
5-thiophen-2-yl-1,3-bis(trifluoromethyl)pyrazole
CID 140579512

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole (CID 101416590) is 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole is Fc1c(F)c(F)c(-n2c(-c3cccs3)ccc2-c2cccs2)c(F)c1F.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole?
The InChIKey is MHLKYJCFIBHIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F5NS2/c19-13-14(20)16(22)18(17(23)15(13)21)24-9(11-3-1-7-25-11)5-6-10(24)12-4-2-8-26-12/h1-8H.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole?
1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole has a molecular weight of 397.39 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-2,5-dithiophen-2-ylpyrrole is sourced from PubChem (CID 101416590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).