6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole

C15H16BrClFN3 — CID 116738949

IUPAC6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
SMILESFc1cc2nc(CCl)n(C3CCN(C4CC4)C3)c2cc1Br
InChIInChI=1S/C15H16BrClFN3/c16-11-5-14-13(6-12(11)18)19-15(7-17)21(14)10-3-4-20(8-10)9-1-2-9/h5-6,9-10H,1-4,7-8H2
InChIKeyMWPFHRDLNYREAO-UHFFFAOYSA-N
MW372.67 g/mol
LogP4.09
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole

6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole (PubChem CID 116738949) has the molecular formula C15H16BrClFN3 and a molecular weight of 372.67 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
PubChem CID116738949
Molecular FormulaC15H16BrClFN3
Molecular Weight372.67 g/mol
Exact Mass371.02
IUPAC Name6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole
SMILESFc1cc2nc(CCl)n(C3CCN(C4CC4)C3)c2cc1Br
InChIInChI=1S/C15H16BrClFN3/c16-11-5-14-13(6-12(11)18)19-15(7-17)21(14)10-3-4-20(8-10)9-1-2-9/h5-6,9-10H,1-4,7-8H2
InChIKeyMWPFHRDLNYREAO-UHFFFAOYSA-N
XLogP4.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(chloromethyl)-5-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazole
CID 116738926
2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
CID 66082440
5-bromo-2-(chloromethyl)-6-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 66086538
6-bromo-2-(chloromethyl)-5-fluoro-1-(7-oxabicyclo[2.2.1]heptan-2-yl)benzimidazole
CID 116739246
5-bromo-2-(chloromethyl)-6-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 66087515
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293
2-(chloromethyl)-1-cyclobutyl-5-fluoro-6-methylbenzimidazole
CID 103593655
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
CID 116739419
6-bromo-1-tert-butyl-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738667
6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole (CID 116738949) is 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole is Fc1cc2nc(CCl)n(C3CCN(C4CC4)C3)c2cc1Br.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole?
The InChIKey is MWPFHRDLNYREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClFN3/c16-11-5-14-13(6-12(11)18)19-15(7-17)21(14)10-3-4-20(8-10)9-1-2-9/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole?
6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole has a molecular weight of 372.67 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-fluorobenzimidazole is sourced from PubChem (CID 116738949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).