4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde

C22H16BrF2N3O3 — CID 159283390

IUPAC4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde
SMILESCCn1c(C=O)nc2ccc(-c3ccc(F)cc3)cc21.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C16H13FN2O.C6H3BrFNO2/c1-2-19-15-9-12(11-3-6-13(17)7-4-11)5-8-14(15)18-16(19)10-20;7-4-1-2-6(9(10)11)5(8)3-4/h3-10H,2H2,1H3;1-3H
InChIKeyKZEXHLOECPULIB-UHFFFAOYSA-N
MW488.29 g/mol
LogP6.17
Rot. Bonds4

About 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde

4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde (PubChem CID 159283390) has the molecular formula C22H16BrF2N3O3 and a molecular weight of 488.29 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde
PubChem CID159283390
Molecular FormulaC22H16BrF2N3O3
Molecular Weight488.29 g/mol
Exact Mass487.03
IUPAC Name4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde
SMILESCCn1c(C=O)nc2ccc(-c3ccc(F)cc3)cc21.O=[N+]([O-])c1ccc(Br)cc1F
InChIInChI=1S/C16H13FN2O.C6H3BrFNO2/c1-2-19-15-9-12(11-3-6-13(17)7-4-11)5-8-14(15)18-16(19)10-20;7-4-1-2-6(9(10)11)5(8)3-4/h3-10H,2H2,1H3;1-3H
InChIKeyKZEXHLOECPULIB-UHFFFAOYSA-N
XLogP6.17
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.29
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde?
The IUPAC name of 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde (CID 159283390) is 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde?
The canonical SMILES for 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde is CCn1c(C=O)nc2ccc(-c3ccc(F)cc3)cc21.O=[N+]([O-])c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde?
The InChIKey is KZEXHLOECPULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O.C6H3BrFNO2/c1-2-19-15-9-12(11-3-6-13(17)7-4-11)5-8-14(15)18-16(19)10-20;7-4-1-2-6(9(10)11)5(8)3-4/h3-10H,2H2,1H3;1-3H.
What are the key properties of 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde?
4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde has a molecular weight of 488.29 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-1-nitrobenzene;1-ethyl-6-(4-fluorophenyl)benzimidazole-2-carbaldehyde is sourced from PubChem (CID 159283390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).