3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol

C10H6F9NO2 — CID 123775931

IUPAC3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol
SMILESC=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C10H6F9NO2/c1-2-4-3-5(21)20(6(4)22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-3,21-22H,1H2
InChIKeyNDHUQGATFIXZII-UHFFFAOYSA-N
MW343.15 g/mol
LogP3.92
Rot. Bonds4

About 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol

3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol (PubChem CID 123775931) has the molecular formula C10H6F9NO2 and a molecular weight of 343.15 g/mol. Its IUPAC name is 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol
PubChem CID123775931
Molecular FormulaC10H6F9NO2
Molecular Weight343.15 g/mol
Exact Mass343.03
IUPAC Name3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol
SMILESC=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C10H6F9NO2/c1-2-4-3-5(21)20(6(4)22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-3,21-22H,1H2
InChIKeyNDHUQGATFIXZII-UHFFFAOYSA-N
XLogP3.92
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Iodopyrrole-2,5-diol
CID 53748320
3-ethenyl-1H-pyrrole-2,5-diol
CID 53930526
3-Ethenyl-1-ethylpyrrole-2,5-diol
CID 91470205
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
1-Fluoropyrrole-2,5-diol
CID 53873098
1-(2,5-Dihydroxypyrrol-1-yl)-2,2,2-trifluoroethanone
CID 54277587
1-(Trifluoromethyl)pyrrole-2,5-diol
CID 90906417
1-(2,2,2-Trifluoroethyl)pyrrole-2,5-diol
CID 91241711
1-(Trifluoromethylsulfinyl)pyrrole-2,5-diol
CID 91418910
(2,5-Dihydroxypyrrol-1-yl) trifluoromethyl sulfite
CID 91452689
1-(2,4,4,4-Tetrafluorobut-2-enyl)pyrrole-2,5-diol
CID 123244723
1-(2,2-Difluoroethyl)pyrrole-2,5-diol
CID 123363913

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol?
The IUPAC name of 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol (CID 123775931) is 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol?
The canonical SMILES for 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol is C=Cc1cc(O)n(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.
What is the InChIKey of 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol?
The InChIKey is NDHUQGATFIXZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F9NO2/c1-2-4-3-5(21)20(6(4)22)10(18,19)8(13,14)7(11,12)9(15,16)17/h2-3,21-22H,1H2.
What are the key properties of 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol?
3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol has a molecular weight of 343.15 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrrole-2,5-diol is sourced from PubChem (CID 123775931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).