3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole

C17H16F6N2 — CID 139212404

IUPAC3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole
SMILESCc1c(C2=C(c3ccn(C)c3C)C(F)(F)C(F)(F)C2(F)F)ccn1C
InChIInChI=1S/C17H16F6N2/c1-9-11(5-7-24(9)3)13-14(12-6-8-25(4)10(12)2)16(20,21)17(22,23)15(13,18)19/h5-8H,1-4H3
InChIKeyHNKQAFSURRHXED-UHFFFAOYSA-N
MW362.32 g/mol
LogP4.81
Rot. Bonds2

About 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole

3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole (PubChem CID 139212404) has the molecular formula C17H16F6N2 and a molecular weight of 362.32 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole.

Molecular Properties

Compound Name3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole
PubChem CID139212404
Molecular FormulaC17H16F6N2
Molecular Weight362.32 g/mol
Exact Mass362.12
IUPAC Name3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole
SMILESCc1c(C2=C(c3ccn(C)c3C)C(F)(F)C(F)(F)C2(F)F)ccn1C
InChIInChI=1S/C17H16F6N2/c1-9-11(5-7-24(9)3)13-14(12-6-8-25(4)10(12)2)16(20,21)17(22,23)15(13,18)19/h5-8H,1-4H3
InChIKeyHNKQAFSURRHXED-UHFFFAOYSA-N
XLogP4.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-(1-Methylpyrrolidin-2-yl)-2-(3-phenylpropyl)pyridine
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2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(1-methylpyridin-1-ium-3-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166629780
2,2-Difluoro-8-(1-heptylpyridin-1-ium-3-yl)-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166634956

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole?
The IUPAC name of 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole (CID 139212404) is 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole.
What is the SMILES notation for 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole?
The canonical SMILES for 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole is Cc1c(C2=C(c3ccn(C)c3C)C(F)(F)C(F)(F)C2(F)F)ccn1C.
What is the InChIKey of 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole?
The InChIKey is HNKQAFSURRHXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N2/c1-9-11(5-7-24(9)3)13-14(12-6-8-25(4)10(12)2)16(20,21)17(22,23)15(13,18)19/h5-8H,1-4H3.
What are the key properties of 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole?
3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole has a molecular weight of 362.32 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylpyrrol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1,2-dimethylpyrrole is sourced from PubChem (CID 139212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).