2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole

C16H21ClFIN2 — CID 106020170

IUPAC2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
SMILESCCCCC(CCC)n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H21ClFIN2/c1-3-5-7-11(6-4-2)21-15-8-12(18)13(19)9-14(15)20-16(21)10-17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDCLZTVDEDDAGCO-UHFFFAOYSA-N
MW422.71 g/mol
LogP6.05
Rot. Bonds7

About 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole

2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole (PubChem CID 106020170) has the molecular formula C16H21ClFIN2 and a molecular weight of 422.71 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
PubChem CID106020170
Molecular FormulaC16H21ClFIN2
Molecular Weight422.71 g/mol
Exact Mass422.04
IUPAC Name2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole
SMILESCCCCC(CCC)n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H21ClFIN2/c1-3-5-7-11(6-4-2)21-15-8-12(18)13(19)9-14(15)20-16(21)10-17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyDCLZTVDEDDAGCO-UHFFFAOYSA-N
XLogP6.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.71
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-6-fluoro-1-hexan-3-ylbenzimidazole
CID 66109647
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-(chloromethyl)-5-methyl-1-octan-4-ylbenzimidazole
CID 106020241
6-chloro-2-(chloromethyl)-1-hexan-3-ylbenzimidazole
CID 113316350
2-(chloromethyl)-5-iodo-1-(1-methoxypentan-2-yl)benzimidazole
CID 66080675
2-(chloromethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593497
2-(chloromethyl)-1-hexan-3-yl-5,6-dimethoxybenzimidazole
CID 83003880
2-(chloromethyl)-6-fluoro-1-(4-fluorophenyl)-5-iodobenzimidazole
CID 66093423
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole (CID 106020170) is 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole is CCCCC(CCC)n1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole?
The InChIKey is DCLZTVDEDDAGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFIN2/c1-3-5-7-11(6-4-2)21-15-8-12(18)13(19)9-14(15)20-16(21)10-17/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole?
2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole has a molecular weight of 422.71 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-5-iodo-1-octan-4-ylbenzimidazole is sourced from PubChem (CID 106020170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).