3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one

C16H10Br2FNO2 — CID 56642274

IUPAC3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one
SMILESO=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1
InChIInChI=1S/C16H10Br2FNO2/c17-10-5-11(18)7-13(6-10)20-14-8-22-16(21)15(14)9-1-3-12(19)4-2-9/h1-7,20H,8H2
InChIKeyCSXNLBYWNWMEIG-UHFFFAOYSA-N
MW427.07 g/mol
LogP4.73
Rot. Bonds3

About 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one

3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one (PubChem CID 56642274) has the molecular formula C16H10Br2FNO2 and a molecular weight of 427.07 g/mol. Its IUPAC name is 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one
PubChem CID56642274
Molecular FormulaC16H10Br2FNO2
Molecular Weight427.07 g/mol
Exact Mass424.91
IUPAC Name3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one
SMILESO=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1
InChIInChI=1S/C16H10Br2FNO2/c17-10-5-11(18)7-13(6-10)20-14-8-22-16(21)15(14)9-1-3-12(19)4-2-9/h1-7,20H,8H2
InChIKeyCSXNLBYWNWMEIG-UHFFFAOYSA-N
XLogP4.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.07
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one?
The IUPAC name of 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one (CID 56642274) is 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one.
What is the SMILES notation for 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one?
The canonical SMILES for 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one is O=C1OCC(Nc2cc(Br)cc(Br)c2)=C1c1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one?
The InChIKey is CSXNLBYWNWMEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2FNO2/c17-10-5-11(18)7-13(6-10)20-14-8-22-16(21)15(14)9-1-3-12(19)4-2-9/h1-7,20H,8H2.
What are the key properties of 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one?
3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one has a molecular weight of 427.07 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromoanilino)-4-(4-fluorophenyl)-2H-furan-5-one is sourced from PubChem (CID 56642274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).