1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione

C17H15BrFNO2 — CID 59764025

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione
SMILESCCc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cc(CC)n1
InChIInChI=1S/C17H15BrFNO2/c1-3-12-7-11(8-13(4-2)20-12)17(22)16(21)10-5-6-15(19)14(18)9-10/h5-9H,3-4H2,1-2H3
InChIKeyHVVRYPBQVKGTQV-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.17
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione (PubChem CID 59764025) has the molecular formula C17H15BrFNO2 and a molecular weight of 364.21 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione
PubChem CID59764025
Molecular FormulaC17H15BrFNO2
Molecular Weight364.21 g/mol
Exact Mass363.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione
SMILESCCc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cc(CC)n1
InChIInChI=1S/C17H15BrFNO2/c1-3-12-7-11(8-13(4-2)20-12)17(22)16(21)10-5-6-15(19)14(18)9-10/h5-9H,3-4H2,1-2H3
InChIKeyHVVRYPBQVKGTQV-UHFFFAOYSA-N
XLogP4.17
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione (CID 59764025) is 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione is CCc1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cc(CC)n1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione?
The InChIKey is HVVRYPBQVKGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2/c1-3-12-7-11(8-13(4-2)20-12)17(22)16(21)10-5-6-15(19)14(18)9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione has a molecular weight of 364.21 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2,6-diethyl-4-pyridinyl)ethane-1,2-dione is sourced from PubChem (CID 59764025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).