3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione

C12HF18NO2 — CID 87970597

IUPAC3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(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)=C1F
InChIInChI=1S/C12HF18NO2/c13-2-1(3(32)31-4(2)33)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h(H,31,32,33)
InChIKeyLZIOYALCXKRFCG-UHFFFAOYSA-N
MW533.11 g/mol
LogP4.88
Rot. Bonds7

About 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione

3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione (PubChem CID 87970597) has the molecular formula C12HF18NO2 and a molecular weight of 533.11 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
PubChem CID87970597
Molecular FormulaC12HF18NO2
Molecular Weight533.11 g/mol
Exact Mass532.97
IUPAC Name3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(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)=C1F
InChIInChI=1S/C12HF18NO2/c13-2-1(3(32)31-4(2)33)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h(H,31,32,33)
InChIKeyLZIOYALCXKRFCG-UHFFFAOYSA-N
XLogP4.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.11
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The IUPAC name of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione (CID 87970597) is 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The canonical SMILES for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione is O=C1NC(=O)C(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)=C1F.
What is the InChIKey of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
The InChIKey is LZIOYALCXKRFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF18NO2/c13-2-1(3(32)31-4(2)33)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)30/h(H,31,32,33).
What are the key properties of 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione?
3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione has a molecular weight of 533.11 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 87970597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).