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

C15H12BrClFN3O — CID 141078277

IUPAC2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
SMILESOCCc1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFN3O/c16-9-1-2-11(10(17)6-9)21-14-8(3-4-22)5-12-15(13(14)18)20-7-19-12/h1-2,5-7,21-22H,3-4H2,(H,19,20)
InChIKeyXNMNYCQQTKVCBW-UHFFFAOYSA-N
MW384.64 g/mol
LogP4.40
Rot. Bonds4

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

2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol (PubChem CID 141078277) has the molecular formula C15H12BrClFN3O and a molecular weight of 384.64 g/mol. Its IUPAC name is 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol.

Molecular Properties

Compound Name2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
PubChem CID141078277
Molecular FormulaC15H12BrClFN3O
Molecular Weight384.64 g/mol
Exact Mass382.98
IUPAC Name2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
SMILESOCCc1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H12BrClFN3O/c16-9-1-2-11(10(17)6-9)21-14-8(3-4-22)5-12-15(13(14)18)20-7-19-12/h1-2,5-7,21-22H,3-4H2,(H,19,20)
InChIKeyXNMNYCQQTKVCBW-UHFFFAOYSA-N
XLogP4.40
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]ethanol?
The IUPAC name of 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol (CID 141078277) is 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol.
What is the SMILES notation for 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol?
The canonical SMILES for 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol is OCCc1cc2[nH]cnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol?
The InChIKey is XNMNYCQQTKVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN3O/c16-9-1-2-11(10(17)6-9)21-14-8(3-4-22)5-12-15(13(14)18)20-7-19-12/h1-2,5-7,21-22H,3-4H2,(H,19,20).
What are the key properties of 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol?
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol has a molecular weight of 384.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol is sourced from PubChem (CID 141078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).