6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C13H13BrClFN2O — CID 175910441

IUPAC6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)c(F)c2n1C[C@@H]1CCO1
InChIInChI=1S/C13H13BrClFN2O/c1-7(15)13-17-10-3-2-9(14)11(16)12(10)18(13)6-8-4-5-19-8/h2-3,7-8H,4-6H2,1H3/t7?,8-/m0/s1
InChIKeyWUXOCSZMHOBPQB-MQWKRIRWSA-N
MW347.62 g/mol
LogP4.03
Rot. Bonds3

About 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 175910441) has the molecular formula C13H13BrClFN2O and a molecular weight of 347.62 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
PubChem CID175910441
Molecular FormulaC13H13BrClFN2O
Molecular Weight347.62 g/mol
Exact Mass345.99
IUPAC Name6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)c(F)c2n1C[C@@H]1CCO1
InChIInChI=1S/C13H13BrClFN2O/c1-7(15)13-17-10-3-2-9(14)11(16)12(10)18(13)6-8-4-5-19-8/h2-3,7-8H,4-6H2,1H3/t7?,8-/m0/s1
InChIKeyWUXOCSZMHOBPQB-MQWKRIRWSA-N
XLogP4.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 175910441) is 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is CC(Cl)c1nc2ccc(Br)c(F)c2n1C[C@@H]1CCO1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is WUXOCSZMHOBPQB-MQWKRIRWSA-N. The full InChI is InChI=1S/C13H13BrClFN2O/c1-7(15)13-17-10-3-2-9(14)11(16)12(10)18(13)6-8-4-5-19-8/h2-3,7-8H,4-6H2,1H3/t7?,8-/m0/s1.
What are the key properties of 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 347.62 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 175910441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).