5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole

C13H15BrFN3 — CID 83070190

IUPAC5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole
SMILESCCC1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1
InChIInChI=1S/C13H15BrFN3/c1-2-13(4-3-5-16-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeyUNDBMIDCLDFQSF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.45
Rot. Bonds2

About 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole

5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole (PubChem CID 83070190) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole
PubChem CID83070190
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole
SMILESCCC1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1
InChIInChI=1S/C13H15BrFN3/c1-2-13(4-3-5-16-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeyUNDBMIDCLDFQSF-UHFFFAOYSA-N
XLogP3.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole?
The IUPAC name of 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole (CID 83070190) is 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole?
The canonical SMILES for 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole is CCC1(c2nc3cc(Br)c(F)cc3[nH]2)CCCN1.
What is the InChIKey of 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole?
The InChIKey is UNDBMIDCLDFQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-13(4-3-5-16-13)12-17-10-6-8(14)9(15)7-11(10)18-12/h6-7,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole?
5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole has a molecular weight of 312.19 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylpyrrolidin-2-yl)-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 83070190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).