1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol

C17H16BrClFN3O2 — CID 21114164

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
SMILESCCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-2-25-7-14(24)10-6-13-17(22-8-21-13)15(20)16(10)23-12-4-3-9(18)5-11(12)19/h3-6,8,14,23-24H,2,7H2,1H3,(H,21,22)
InChIKeyRWGVEZUACVNGQC-UHFFFAOYSA-N
MW428.69 g/mol
LogP4.93
Rot. Bonds6

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol (PubChem CID 21114164) has the molecular formula C17H16BrClFN3O2 and a molecular weight of 428.69 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
PubChem CID21114164
Molecular FormulaC17H16BrClFN3O2
Molecular Weight428.69 g/mol
Exact Mass427.01
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
SMILESCCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-2-25-7-14(24)10-6-13-17(22-8-21-13)15(20)16(10)23-12-4-3-9(18)5-11(12)19/h3-6,8,14,23-24H,2,7H2,1H3,(H,21,22)
InChIKeyRWGVEZUACVNGQC-UHFFFAOYSA-N
XLogP4.93
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol (CID 21114164) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol is CCOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The InChIKey is RWGVEZUACVNGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O2/c1-2-25-7-14(24)10-6-13-17(22-8-21-13)15(20)16(10)23-12-4-3-9(18)5-11(12)19/h3-6,8,14,23-24H,2,7H2,1H3,(H,21,22).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol has a molecular weight of 428.69 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol is sourced from PubChem (CID 21114164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).