1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile

C14H8BrClFN3O2 — CID 19875227

IUPAC1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile
SMILESC#CCOc1cc(-n2c(Cl)c(C#N)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H8BrClFN3O2/c1-3-4-22-12-6-10(9(17)5-8(12)15)20-13(16)11(7-18)19(2)14(20)21/h1,5-6H,4H2,2H3
InChIKeyAIINEEPQUJQENN-UHFFFAOYSA-N
MW384.59 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile

1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile (PubChem CID 19875227) has the molecular formula C14H8BrClFN3O2 and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile
PubChem CID19875227
Molecular FormulaC14H8BrClFN3O2
Molecular Weight384.59 g/mol
Exact Mass382.95
IUPAC Name1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile
SMILESC#CCOc1cc(-n2c(Cl)c(C#N)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H8BrClFN3O2/c1-3-4-22-12-6-10(9(17)5-8(12)15)20-13(16)11(7-18)19(2)14(20)21/h1,5-6H,4H2,2H3
InChIKeyAIINEEPQUJQENN-UHFFFAOYSA-N
XLogP2.61
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile?
The IUPAC name of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile (CID 19875227) is 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile is C#CCOc1cc(-n2c(Cl)c(C#N)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile?
The InChIKey is AIINEEPQUJQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFN3O2/c1-3-4-22-12-6-10(9(17)5-8(12)15)20-13(16)11(7-18)19(2)14(20)21/h1,5-6H,4H2,2H3.
What are the key properties of 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile?
1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile has a molecular weight of 384.59 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-prop-2-ynoxyphenyl)-5-chloro-3-methyl-2-oxoimidazole-4-carbonitrile is sourced from PubChem (CID 19875227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).