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

C15H12BrClFN3O2 — CID 21114170

IUPAC1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,12,21-23H,5H2,(H,19,20)
InChIKeyZBLGZIIFSWSWKZ-UHFFFAOYSA-N
MW400.64 g/mol
LogP3.89
Rot. Bonds4

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

1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol (PubChem CID 21114170) has the molecular formula C15H12BrClFN3O2 and a molecular weight of 400.64 g/mol. Its IUPAC name is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
PubChem CID21114170
Molecular FormulaC15H12BrClFN3O2
Molecular Weight400.64 g/mol
Exact Mass398.98
IUPAC Name1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,12,21-23H,5H2,(H,19,20)
InChIKeyZBLGZIIFSWSWKZ-UHFFFAOYSA-N
XLogP3.89
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol with MolForge

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Related Compounds

[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazol-5-yl]-methanol
CID 11428680
[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazol-5-yl]-pyridin-2-yl-methanol
CID 11442581
6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazole-5-carboxylic acid
CID 21114158
1-[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazol-5-yl]-2-ethoxy-ethanol
CID 21114164
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 21114166
1-[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazol-5-yl]-2-(isopropoxy-dimethyl-silanyl)-ethanol
CID 21114167
1-[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazol-5-yl]-2-methanesulfonyl-ethanol
CID 21114168
1-[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazol-5-yl]-2-methoxymethoxy-ethanol
CID 21114171
2-Benzyloxy-1-[6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3H-benzoimidazol-5-yl]-ethanol
CID 21114174
[6-(4-Bromo-2-chloro-phenylamino)-7-fluoro-3-(2-methanesulfonyl-ethyl)-3H-benzoimidazol-5-yl]-methanol
CID 21114203
[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]methanol
CID 58324162
1-[6-[(4-bromo-2-chlorophenyl)methyl]-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol
CID 58324349

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol (CID 21114170) is 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol is OCC(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]ethane-1,2-diol?
The InChIKey is ZBLGZIIFSWSWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN3O2/c16-7-1-2-10(9(17)3-7)21-14-8(12(23)5-22)4-11-15(13(14)18)20-6-19-11/h1-4,6,12,21-23H,5H2,(H,19,20).
What are the key properties of 1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol?
1-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethane-1,2-diol has a molecular weight of 400.64 g/mol, XLogP of 3.89, 4 rotatable bonds, 4 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]ethane-1,2-diol is sourced from PubChem (CID 21114170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).