6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole

C14H15BrClFN2 — CID 116739419

IUPAC6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
SMILESCC(C1CCC1)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H15BrClFN2/c1-8(9-3-2-4-9)19-13-5-10(15)11(17)6-12(13)18-14(19)7-16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFOJZADRFEGSKLY-UHFFFAOYSA-N
MW345.64 g/mol
LogP5.04
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole

6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole (PubChem CID 116739419) has the molecular formula C14H15BrClFN2 and a molecular weight of 345.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
PubChem CID116739419
Molecular FormulaC14H15BrClFN2
Molecular Weight345.64 g/mol
Exact Mass344.01
IUPAC Name6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
SMILESCC(C1CCC1)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H15BrClFN2/c1-8(9-3-2-4-9)19-13-5-10(15)11(17)6-12(13)18-14(19)7-16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyFOJZADRFEGSKLY-UHFFFAOYSA-N
XLogP5.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.64
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029
2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
6-bromo-1-(1-cyclohexylethyl)-5-fluorobenzimidazol-2-amine
CID 116738302
6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
5-bromo-2-(1-chloroethyl)-1-(1-cyclopentylethyl)-6-fluorobenzimidazole
CID 66087724
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
CID 66093036
5-bromo-2-(1-chloroethyl)-1-(1-cyclopropylethyl)-6-fluorobenzimidazole
CID 66088892
6-bromo-2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)-5-fluorobenzimidazole
CID 116739125
2-(chloromethyl)-1-(1-cyclohexylethyl)benzimidazole
CID 55222184
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 116738903
2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole
CID 116739306

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole (CID 116739419) is 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole is CC(C1CCC1)n1c(CCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole?
The InChIKey is FOJZADRFEGSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFN2/c1-8(9-3-2-4-9)19-13-5-10(15)11(17)6-12(13)18-14(19)7-16/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole?
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole has a molecular weight of 345.64 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole is sourced from PubChem (CID 116739419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).