6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde

C15H10BrClFN3O — CID 21114207

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C=O)cc21
InChIInChI=1S/C15H10BrClFN3O/c1-21-7-19-15-12(21)4-8(6-22)14(13(15)18)20-11-3-2-9(16)5-10(11)17/h2-7,20H,1H3
InChIKeyFOFNMHGNTALHFE-UHFFFAOYSA-N
MW382.62 g/mol
LogP4.68
Rot. Bonds3

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde (PubChem CID 21114207) has the molecular formula C15H10BrClFN3O and a molecular weight of 382.62 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
PubChem CID21114207
Molecular FormulaC15H10BrClFN3O
Molecular Weight382.62 g/mol
Exact Mass380.97
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde
SMILESCn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C=O)cc21
InChIInChI=1S/C15H10BrClFN3O/c1-21-7-19-15-12(21)4-8(6-22)14(13(15)18)20-11-3-2-9(16)5-10(11)17/h2-7,20H,1H3
InChIKeyFOFNMHGNTALHFE-UHFFFAOYSA-N
XLogP4.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-4-fluoro-1-methyl-6-[(2-pyrrolidin-1-ylethoxyamino)methyl]benzimidazol-5-amine
CID 129041953
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
N-[3-(4-bromo-2-chloroanilino)-2-fluoro-4-formylphenyl]-N'-methylmethanimidamide
CID 143014342
6-(4-bromo-2-chloroanilino)-7-fluoro-N-[2-[6-(hydroxyamino)-6-oxohexoxy]ethoxy]-3-methylbenzimidazole-5-carboxamide
CID 25224674
sodium;6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate;4-bromo-2-chloro-1-iodobenzene;methyl 6-amino-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 160696174
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
6-(4-bromo-2-methylanilino)-7-fluoro-3-[4-(1-oxo-1,4-thiazinan-4-yl)butyl]benzimidazole-5-carbaldehyde
CID 142808179
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 11466009
N-(4-bromo-2-fluorophenyl)-4-fluoro-1-methylbenzimidazol-5-amine
CID 141356977
6-(4-chloro-2-methylanilino)-7-fluoro-3-prop-2-enylbenzimidazole-5-carbaldehyde
CID 130241061

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde (CID 21114207) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde is Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C=O)cc21.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde?
The InChIKey is FOFNMHGNTALHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFN3O/c1-21-7-19-15-12(21)4-8(6-22)14(13(15)18)20-11-3-2-9(16)5-10(11)17/h2-7,20H,1H3.
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde has a molecular weight of 382.62 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 21114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).