1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione

C13H5F16NO2 — CID 88810875

IUPAC1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/C13H5F16NO2/c1-3-2-4(31)30(5(3)32)6(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2,6H,1H3
InChIKeyZPEDODDGZSSSFH-UHFFFAOYSA-N
MW511.16 g/mol
LogP4.97
Rot. Bonds7

About 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione

1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione (PubChem CID 88810875) has the molecular formula C13H5F16NO2 and a molecular weight of 511.16 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione
PubChem CID88810875
Molecular FormulaC13H5F16NO2
Molecular Weight511.16 g/mol
Exact Mass511.01
IUPAC Name1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=O
InChIInChI=1S/C13H5F16NO2/c1-3-2-4(31)30(5(3)32)6(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2,6H,1H3
InChIKeyZPEDODDGZSSSFH-UHFFFAOYSA-N
XLogP4.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.16
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide
CID 11157197
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
CID 11294045
3-Methyl-1-octyl-pyrrole-2,5-dione
CID 512826
N-nonyl citraconimide
CID 512824
3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 60977138
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)pyrrole-2,5-dione
CID 19821164
3-Methyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319913
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319914
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methyl-N-propylprop-2-enamide
CID 21020708
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N,2-dimethylprop-2-enamide
CID 21020710
N,2-dimethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)prop-2-enamide
CID 21020715
N,2-dimethyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
CID 21020716

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione (CID 88810875) is 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=O.
What is the InChIKey of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione?
The InChIKey is ZPEDODDGZSSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F16NO2/c1-3-2-4(31)30(5(3)32)6(14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2,6H,1H3.
What are the key properties of 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione?
1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione has a molecular weight of 511.16 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 88810875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).