6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole

C14H13BrClFN4 — CID 102806400

IUPAC6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(CCCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrClFN4/c1-8-13(7-20(2)19-8)21-12-5-9(15)10(17)6-11(12)18-14(21)3-4-16/h5-7H,3-4H2,1-2H3
InChIKeyIWHRNECXTCIGGK-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.75
Rot. Bonds3

About 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole

6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole (PubChem CID 102806400) has the molecular formula C14H13BrClFN4 and a molecular weight of 371.64 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole
PubChem CID102806400
Molecular FormulaC14H13BrClFN4
Molecular Weight371.64 g/mol
Exact Mass370.00
IUPAC Name6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(CCCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrClFN4/c1-8-13(7-20(2)19-8)21-12-5-9(15)10(17)6-11(12)18-14(21)3-4-16/h5-7H,3-4H2,1-2H3
InChIKeyIWHRNECXTCIGGK-UHFFFAOYSA-N
XLogP3.75
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole
CID 102806455
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-fluorophenyl)benzimidazole
CID 66088269
6-bromo-1-(3-bromophenyl)-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 116738653
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(4-methylphenyl)benzimidazole
CID 66088874
5-bromo-1-(4-bromophenyl)-2-(2-chloroethyl)-6-fluorobenzimidazole
CID 66088492
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
CID 116738614
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593360
6-bromo-2-(2-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluorobenzimidazole
CID 114943358
5-bromo-2-(2-chloroethyl)-6-fluoro-1-thiophen-3-ylbenzimidazole
CID 66351096
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole?
The IUPAC name of 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole (CID 102806400) is 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole.
What is the SMILES notation for 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole?
The canonical SMILES for 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole is Cc1nn(C)cc1-n1c(CCCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole?
The InChIKey is IWHRNECXTCIGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4/c1-8-13(7-20(2)19-8)21-12-5-9(15)10(17)6-11(12)18-14(21)3-4-16/h5-7H,3-4H2,1-2H3.
What are the key properties of 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole?
6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole has a molecular weight of 371.64 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole is sourced from PubChem (CID 102806400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).