1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione

C12H10F2N2O4 — CID 167531667

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC(F)(F)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H10F2N2O4/c13-12(14,7-16-10(19)3-4-11(16)20)5-6-15-8(17)1-2-9(15)18/h1-4H,5-7H2
InChIKeyXOMDUVJCRJFWOQ-UHFFFAOYSA-N
MW284.22 g/mol
LogP-0.14
Rot. Bonds5

About 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione

1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione (PubChem CID 167531667) has the molecular formula C12H10F2N2O4 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione
PubChem CID167531667
Molecular FormulaC12H10F2N2O4
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCC(F)(F)CN1C(=O)C=CC1=O
InChIInChI=1S/C12H10F2N2O4/c13-12(14,7-16-10(19)3-4-11(16)20)5-6-15-8(17)1-2-9(15)18/h1-4H,5-7H2
InChIKeyXOMDUVJCRJFWOQ-UHFFFAOYSA-N
XLogP-0.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione (CID 167531667) is 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCC(F)(F)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione?
The InChIKey is XOMDUVJCRJFWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O4/c13-12(14,7-16-10(19)3-4-11(16)20)5-6-15-8(17)1-2-9(15)18/h1-4H,5-7H2.
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione?
1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione has a molecular weight of 284.22 g/mol, XLogP of -0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione is sourced from PubChem (CID 167531667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).