6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole

C14H13BrClFN4 — CID 116738903

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
SMILESCC(Cn1ccnc1)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrClFN4/c1-9(7-20-3-2-18-8-20)21-13-4-10(15)11(17)5-12(13)19-14(21)6-16/h2-5,8-9H,6-7H2,1H3
InChIKeyDZRVFUDRTXGPCR-UHFFFAOYSA-N
MW371.64 g/mol
LogP4.13
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole (PubChem CID 116738903) has the molecular formula C14H13BrClFN4 and a molecular weight of 371.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
PubChem CID116738903
Molecular FormulaC14H13BrClFN4
Molecular Weight371.64 g/mol
Exact Mass370.00
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
SMILESCC(Cn1ccnc1)n1c(CCl)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H13BrClFN4/c1-9(7-20-3-2-18-8-20)21-13-4-10(15)11(17)5-12(13)19-14(21)6-16/h2-5,8-9H,6-7H2,1H3
InChIKeyDZRVFUDRTXGPCR-UHFFFAOYSA-N
XLogP4.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 54.13
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

6-bromo-2-(chloromethyl)-5-fluoro-1-(4-methylpentan-2-yl)benzimidazole
CID 116738768
2-(chloromethyl)-3-(1-imidazol-1-ylpropan-2-yl)benzimidazole-5-carbonitrile
CID 104715567
5-bromo-2-(chloromethyl)-6-fluoro-1-propan-2-ylbenzimidazole
CID 66088261
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-iodobenzimidazole
CID 66081841
2-(2-chloroethyl)-1-(1-imidazol-1-ylpropan-2-yl)-5-methylbenzimidazole
CID 61482854
7-chloro-2-(chloromethyl)-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole
CID 61482660
6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029
2-[1-[6-bromo-2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-5-methyl-1,3-thiazole
CID 116739306
5-bromo-2-(2-chloroethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 66086160
6-bromo-2-(2-chloroethyl)-3-(1-imidazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79278608
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
6-bromo-2-(2-chloroethyl)-5-fluoro-1-pentan-3-ylbenzimidazole
CID 116738614

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole (CID 116738903) is 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole is CC(Cn1ccnc1)n1c(CCl)nc2cc(F)c(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
The InChIKey is DZRVFUDRTXGPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4/c1-9(7-20-3-2-18-8-20)21-13-4-10(15)11(17)5-12(13)19-14(21)6-16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole has a molecular weight of 371.64 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-(1-imidazol-1-ylpropan-2-yl)benzimidazole is sourced from PubChem (CID 116738903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).