2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole

C17H24ClFN2 — CID 107817097

IUPAC2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
SMILESCC(C)CCCCCCn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C17H24ClFN2/c1-13(2)7-5-3-4-6-10-21-16-9-8-14(19)11-15(16)20-17(21)12-18/h8-9,11,13H,3-7,10,12H2,1-2H3
InChIKeyXXHSCQJJLIPJJX-UHFFFAOYSA-N
MW310.84 g/mol
LogP5.52
Rot. Bonds8

About 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole

2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole (PubChem CID 107817097) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
PubChem CID107817097
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
SMILESCC(C)CCCCCCn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C17H24ClFN2/c1-13(2)7-5-3-4-6-10-21-16-9-8-14(19)11-15(16)20-17(21)12-18/h8-9,11,13H,3-7,10,12H2,1-2H3
InChIKeyXXHSCQJJLIPJJX-UHFFFAOYSA-N
XLogP5.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.84
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 43659969
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)-5-fluorobenzimidazole
CID 63826513
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
CID 63897287
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole (CID 107817097) is 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole is CC(C)CCCCCCn1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole?
The InChIKey is XXHSCQJJLIPJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-13(2)7-5-3-4-6-10-21-16-9-8-14(19)11-15(16)20-17(21)12-18/h8-9,11,13H,3-7,10,12H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole?
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole has a molecular weight of 310.84 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole is sourced from PubChem (CID 107817097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).