1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol

C20H24BrClFN3O2Si — CID 21114167

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol
SMILESCC(C)O[Si](C)(C)CC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H24BrClFN3O2Si/c1-11(2)28-29(3,4)9-17(27)13-8-16-20(25-10-24-16)18(23)19(13)26-15-6-5-12(21)7-14(15)22/h5-8,10-11,17,26-27H,9H2,1-4H3,(H,24,25)
InChIKeyMBFWPPVEUGSOLT-UHFFFAOYSA-N
MW500.87 g/mol
LogP6.53
Rot. Bonds7

About 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol (PubChem CID 21114167) has the molecular formula C20H24BrClFN3O2Si and a molecular weight of 500.87 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol
PubChem CID21114167
Molecular FormulaC20H24BrClFN3O2Si
Molecular Weight500.87 g/mol
Exact Mass499.05
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol
SMILESCC(C)O[Si](C)(C)CC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H24BrClFN3O2Si/c1-11(2)28-29(3,4)9-17(27)13-8-16-20(25-10-24-16)18(23)19(13)26-15-6-5-12(21)7-14(15)22/h5-8,10-11,17,26-27H,9H2,1-4H3,(H,24,25)
InChIKeyMBFWPPVEUGSOLT-UHFFFAOYSA-N
XLogP6.53
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.87
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[dimethyl(propan-2-yloxy)silyl]ethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol (CID 21114167) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol is CC(C)O[Si](C)(C)CC(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-[dimethyl(propan-2-yloxy)silyl]ethanol?
The InChIKey is MBFWPPVEUGSOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClFN3O2Si/c1-11(2)28-29(3,4)9-17(27)13-8-16-20(25-10-24-16)18(23)19(13)26-15-6-5-12(21)7-14(15)22/h5-8,10-11,17,26-27H,9H2,1-4H3,(H,24,25).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-[dimethyl(propan-2-yloxy)silyl]ethanol has a molecular weight of 500.87 g/mol, XLogP of 6.53, 7 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-[dimethyl(propan-2-yloxy)silyl]ethanol is sourced from PubChem (CID 21114167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).