1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione

C14H16F2N2O2 — CID 80759179

IUPAC1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C14H16F2N2O2/c1-3-17(4-2)5-6-18-12-8-11(16)10(15)7-9(12)13(19)14(18)20/h7-8H,3-6H2,1-2H3
InChIKeyMLTGSTAIFUAIKP-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.84
Rot. Bonds5

About 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione

1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione (PubChem CID 80759179) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
PubChem CID80759179
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C14H16F2N2O2/c1-3-17(4-2)5-6-18-12-8-11(16)10(15)7-9(12)13(19)14(18)20/h7-8H,3-6H2,1-2H3
InChIKeyMLTGSTAIFUAIKP-UHFFFAOYSA-N
XLogP1.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione (CID 80759179) is 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione is CCN(CC)CCN1C(=O)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione?
The InChIKey is MLTGSTAIFUAIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-3-17(4-2)5-6-18-12-8-11(16)10(15)7-9(12)13(19)14(18)20/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione?
1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione has a molecular weight of 282.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione is sourced from PubChem (CID 80759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).