5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one

C15H9BrF2IN3O2 — CID 18614462

IUPAC5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(Br)c(F)c1F
InChIInChI=1S/C15H9BrF2IN3O2/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(23)24-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,23)
InChIKeyBFHWUKOHFWNRDR-UHFFFAOYSA-N
MW508.06 g/mol
LogP4.73
Rot. Bonds3

About 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 18614462) has the molecular formula C15H9BrF2IN3O2 and a molecular weight of 508.06 g/mol. Its IUPAC name is 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID18614462
Molecular FormulaC15H9BrF2IN3O2
Molecular Weight508.06 g/mol
Exact Mass506.89
IUPAC Name5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(Br)c(F)c1F
InChIInChI=1S/C15H9BrF2IN3O2/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(23)24-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,23)
InChIKeyBFHWUKOHFWNRDR-UHFFFAOYSA-N
XLogP4.73
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 18614462) is 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one is Cc1cc(I)ccc1Nc1c(-c2n[nH]c(=O)o2)cc(Br)c(F)c1F.
What is the InChIKey of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is BFHWUKOHFWNRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2IN3O2/c1-6-4-7(19)2-3-10(6)20-13-8(14-21-22-15(23)24-14)5-9(16)11(17)12(13)18/h2-5,20H,1H3,(H,22,23).
What are the key properties of 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 508.06 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 18614462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).