5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole

C10H5F8N — CID 59005740

IUPAC5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole
SMILESFC1(F)C=C(C2=NCC=C2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F8N/c11-7(12)4-5(6-2-1-3-19-6)8(13,14)10(17,18)9(7,15)16/h1-2,4H,3H2
InChIKeyMDTKOABIJDBNBK-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.48
Rot. Bonds1

About 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole

5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole (PubChem CID 59005740) has the molecular formula C10H5F8N and a molecular weight of 291.14 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole
PubChem CID59005740
Molecular FormulaC10H5F8N
Molecular Weight291.14 g/mol
Exact Mass291.03
IUPAC Name5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole
SMILESFC1(F)C=C(C2=NCC=C2)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H5F8N/c11-7(12)4-5(6-2-1-3-19-6)8(13,14)10(17,18)9(7,15)16/h1-2,4H,3H2
InChIKeyMDTKOABIJDBNBK-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole
CID 59005739
iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-3H-pyrrole
CID 59005819
2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-3H-pyrrole
CID 59005820
5-but-3-enyl-3-(trifluoromethyl)-2H-pyrrole
CID 172271509

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole?
The IUPAC name of 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole (CID 59005740) is 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole.
What is the SMILES notation for 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole?
The canonical SMILES for 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole is FC1(F)C=C(C2=NCC=C2)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole?
The InChIKey is MDTKOABIJDBNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F8N/c11-7(12)4-5(6-2-1-3-19-6)8(13,14)10(17,18)9(7,15)16/h1-2,4H,3H2.
What are the key properties of 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole?
5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole has a molecular weight of 291.14 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-2H-pyrrole is sourced from PubChem (CID 59005740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).