1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone

C18H15BrClFN2O2 — CID 58324308

IUPAC1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C18H15BrClFN2O2/c1-2-25-8-16(24)12-7-15-18(23-9-22-15)17(21)13(12)5-10-3-4-11(19)6-14(10)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23)
InChIKeyJIGMEAWXHIOWIE-UHFFFAOYSA-N
MW425.69 g/mol
LogP4.93
Rot. Bonds6

About 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone

1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone (PubChem CID 58324308) has the molecular formula C18H15BrClFN2O2 and a molecular weight of 425.69 g/mol. Its IUPAC name is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
PubChem CID58324308
Molecular FormulaC18H15BrClFN2O2
Molecular Weight425.69 g/mol
Exact Mass424.00
IUPAC Name1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C18H15BrClFN2O2/c1-2-25-8-16(24)12-7-15-18(23-9-22-15)17(21)13(12)5-10-3-4-11(19)6-14(10)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23)
InChIKeyJIGMEAWXHIOWIE-UHFFFAOYSA-N
XLogP4.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-methoxyethanone
CID 58324293
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
CID 58324349
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(piperidin-4-ylmethyl)benzimidazol-5-yl]-2-(2-hydroxyethoxy)ethanone
CID 58324311
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-but-3-enoxyethanone
CID 58324300
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-methylbenzimidazol-5-yl]-2-(2-morpholin-4-ylethoxy)ethanone
CID 58324213
6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3-(2-methylsulfonylethyl)benzimidazole-5-carboxylic acid
CID 58324337
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
CID 141078277
2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
CID 174467688
5-[6-[(4-bromo-2-methylphenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-1,3,4-oxadiazol-2-amine
CID 58324322
4-[(4-bromo-2-chlorophenyl)methyl]-5,6-dichloropyridine-3-carboxylic acid
CID 59636559

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone (CID 58324308) is 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone is CCOCC(=O)c1cc2[nH]cnc2c(F)c1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone?
The InChIKey is JIGMEAWXHIOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClFN2O2/c1-2-25-8-16(24)12-7-15-18(23-9-22-15)17(21)13(12)5-10-3-4-11(19)6-14(10)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,22,23).
What are the key properties of 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone?
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone has a molecular weight of 425.69 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 58324308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).