2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one

C18H11BrF5N3O3 — CID 87728046

IUPAC2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(Br)c2)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)N=C1N
InChIInChI=1S/C18H11BrF5N3O3/c1-27-14(28)16(26-15(27)25,8-2-4-11(20)10(19)6-8)9-3-5-12-13(7-9)30-18(23,24)17(21,22)29-12/h2-7H,1H3,(H2,25,26)
InChIKeyJOECCTARGXLOQV-UHFFFAOYSA-N
MW492.20 g/mol
LogP3.58
Rot. Bonds2

About 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one

2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one (PubChem CID 87728046) has the molecular formula C18H11BrF5N3O3 and a molecular weight of 492.20 g/mol. Its IUPAC name is 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one
PubChem CID87728046
Molecular FormulaC18H11BrF5N3O3
Molecular Weight492.20 g/mol
Exact Mass490.99
IUPAC Name2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one
SMILESCN1C(=O)C(c2ccc(F)c(Br)c2)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)N=C1N
InChIInChI=1S/C18H11BrF5N3O3/c1-27-14(28)16(26-15(27)25,8-2-4-11(20)10(19)6-8)9-3-5-12-13(7-9)30-18(23,24)17(21,22)29-12/h2-7H,1H3,(H2,25,26)
InChIKeyJOECCTARGXLOQV-UHFFFAOYSA-N
XLogP3.58
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one?
The IUPAC name of 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one (CID 87728046) is 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one.
What is the SMILES notation for 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one?
The canonical SMILES for 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one is CN1C(=O)C(c2ccc(F)c(Br)c2)(c2ccc3c(c2)OC(F)(F)C(F)(F)O3)N=C1N.
What is the InChIKey of 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one?
The InChIKey is JOECCTARGXLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF5N3O3/c1-27-14(28)16(26-15(27)25,8-2-4-11(20)10(19)6-8)9-3-5-12-13(7-9)30-18(23,24)17(21,22)29-12/h2-7H,1H3,(H2,25,26).
What are the key properties of 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one?
2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one has a molecular weight of 492.20 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromo-4-fluorophenyl)-3-methyl-5-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)imidazol-4-one is sourced from PubChem (CID 87728046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).