3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol

C14H6F17NO2 — CID 123481878

IUPAC3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol
SMILESC=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C14H6F17NO2/c1-2-4-3-5(33)32(6(4)34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h2-3,33-34H,1H2
InChIKeyLTLBXIMZNZHTBG-UHFFFAOYSA-N
MW543.17 g/mol
LogP6.47
Rot. Bonds8

About 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol

3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol (PubChem CID 123481878) has the molecular formula C14H6F17NO2 and a molecular weight of 543.17 g/mol. Its IUPAC name is 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol
PubChem CID123481878
Molecular FormulaC14H6F17NO2
Molecular Weight543.17 g/mol
Exact Mass543.01
IUPAC Name3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol
SMILESC=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C14H6F17NO2/c1-2-4-3-5(33)32(6(4)34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h2-3,33-34H,1H2
InChIKeyLTLBXIMZNZHTBG-UHFFFAOYSA-N
XLogP6.47
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.17
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-(Trifluoromethyl)pyrrole-2,5-diol
CID 90906417
1-(2,4,4,4-Tetrafluorobut-2-enyl)pyrrole-2,5-diol
CID 123244723
3-Ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol
CID 123775931
3-ethenyl-1-(114C)ethylpyrrole-2,5-diol
CID 90781057
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
1-Undec-10-enylpyrrole-2,5-diol
CID 54078128
3-Methyl-1-nonylpyrrole-2,5-diol
CID 54259677
1-Methyl-3-penta-1,2-dienylpyrrole-2,5-diol
CID 90754965
1-Hexyl-3-methylpyrrole-2,5-diol
CID 90777271
1-Hexadecyl-3-methylpyrrole-2,5-diol
CID 91228593
3-Ethenyl-1-methylpyrrole-2,5-diol
CID 91372334

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol?
The IUPAC name of 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol (CID 123481878) is 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol?
The canonical SMILES for 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol is C=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.
What is the InChIKey of 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol?
The InChIKey is LTLBXIMZNZHTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F17NO2/c1-2-4-3-5(33)32(6(4)34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h2-3,33-34H,1H2.
What are the key properties of 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol?
3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol has a molecular weight of 543.17 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-diol is sourced from PubChem (CID 123481878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).