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

C22H18BrClFN3O2 — CID 21114174

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol
SMILESOC(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C22H18BrClFN3O2/c23-14-6-7-17(16(24)8-14)28-21-15(9-18-22(20(21)25)27-12-26-18)19(29)11-30-10-13-4-2-1-3-5-13/h1-9,12,19,28-29H,10-11H2,(H,26,27)
InChIKeyKKLIVXXQFPGXJD-UHFFFAOYSA-N
MW490.76 g/mol
LogP6.11
Rot. Bonds7

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

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol (PubChem CID 21114174) has the molecular formula C22H18BrClFN3O2 and a molecular weight of 490.76 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol
PubChem CID21114174
Molecular FormulaC22H18BrClFN3O2
Molecular Weight490.76 g/mol
Exact Mass489.03
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol
SMILESOC(COCc1ccccc1)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C22H18BrClFN3O2/c23-14-6-7-17(16(24)8-14)28-21-15(9-18-22(20(21)25)27-12-26-18)19(29)11-30-10-13-4-2-1-3-5-13/h1-9,12,19,28-29H,10-11H2,(H,26,27)
InChIKeyKKLIVXXQFPGXJD-UHFFFAOYSA-N
XLogP6.11
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.76
LogP ≤ 56.11
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-phenylmethoxyethanol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol (CID 21114174) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol is OC(COCc1ccccc1)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-phenylmethoxyethanol?
The InChIKey is KKLIVXXQFPGXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClFN3O2/c23-14-6-7-17(16(24)8-14)28-21-15(9-18-22(20(21)25)27-12-26-18)19(29)11-30-10-13-4-2-1-3-5-13/h1-9,12,19,28-29H,10-11H2,(H,26,27).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-phenylmethoxyethanol has a molecular weight of 490.76 g/mol, XLogP of 6.11, 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-phenylmethoxyethanol is sourced from PubChem (CID 21114174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).