2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole

C13H14ClFN2O2 — CID 54908528

IUPAC2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
SMILESFc1ccc2c(c1)nc(CCl)n2CC1COCCO1
InChIInChI=1S/C13H14ClFN2O2/c14-6-13-16-11-5-9(15)1-2-12(11)17(13)7-10-8-18-3-4-19-10/h1-2,5,10H,3-4,6-8H2
InChIKeySITVDVOBJUPJSB-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.33
Rot. Bonds3

About 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole

2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole (PubChem CID 54908528) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
PubChem CID54908528
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
SMILESFc1ccc2c(c1)nc(CCl)n2CC1COCCO1
InChIInChI=1S/C13H14ClFN2O2/c14-6-13-16-11-5-9(15)1-2-12(11)17(13)7-10-8-18-3-4-19-10/h1-2,5,10H,3-4,6-8H2
InChIKeySITVDVOBJUPJSB-UHFFFAOYSA-N
XLogP2.33
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.33
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

2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-7-methylbenzimidazole
CID 115553084
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148
2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
CID 63897287
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-(chloromethyl)-6-fluoro-1-(oxolan-3-yl)benzimidazole
CID 80712629
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
2-(2-chloroethyl)-3-(1,4-dioxan-2-ylmethyl)-5-methoxyimidazo[4,5-b]pyridine
CID 115322790
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)-5-fluorobenzimidazole
CID 63826513
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole (CID 54908528) is 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole is Fc1ccc2c(c1)nc(CCl)n2CC1COCCO1.
What is the InChIKey of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole?
The InChIKey is SITVDVOBJUPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c14-6-13-16-11-5-9(15)1-2-12(11)17(13)7-10-8-18-3-4-19-10/h1-2,5,10H,3-4,6-8H2.
What are the key properties of 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole?
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole has a molecular weight of 284.72 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole is sourced from PubChem (CID 54908528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).