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

C17H16BrClFN3O2 — CID 68817467

IUPAC2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
SMILESCCOC(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-2-25-14(7-24)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)
InChIKeyHQXHKZCCACCKMJ-UHFFFAOYSA-N
MW428.69 g/mol
LogP4.93
Rot. Bonds6

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

2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol (PubChem CID 68817467) has the molecular formula C17H16BrClFN3O2 and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol.

Molecular Properties

Compound Name2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
PubChem CID68817467
Molecular FormulaC17H16BrClFN3O2
Molecular Weight428.69 g/mol
Exact Mass427.01
IUPAC Name2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol
SMILESCCOC(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H16BrClFN3O2/c1-2-25-14(7-24)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)
InChIKeyHQXHKZCCACCKMJ-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 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The IUPAC name of 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol (CID 68817467) is 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol.
What is the SMILES notation for 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The canonical SMILES for 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol is CCOC(CO)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
The InChIKey is HQXHKZCCACCKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN3O2/c1-2-25-14(7-24)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 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol?
2-[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 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-ethoxyethanol is sourced from PubChem (CID 68817467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).