4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C15H13BrFNO2 — CID 3244116

IUPAC4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H13BrFNO2/c16-10-6-8(4-5-11(10)17)9-7-14(20)18-12-2-1-3-13(19)15(9)12/h4-6,9H,1-3,7H2,(H,18,20)
InChIKeyMTZZTRDCNCCHMR-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.20
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 3244116) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID3244116
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H13BrFNO2/c16-10-6-8(4-5-11(10)17)9-7-14(20)18-12-2-1-3-13(19)15(9)12/h4-6,9H,1-3,7H2,(H,18,20)
InChIKeyMTZZTRDCNCCHMR-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 3244116) is 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is MTZZTRDCNCCHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-10-6-8(4-5-11(10)17)9-7-14(20)18-12-2-1-3-13(19)15(9)12/h4-6,9H,1-3,7H2,(H,18,20).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 338.18 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 3244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).