2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole

C16H19ClFIN2 — CID 79870633

IUPAC2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole
SMILESCC1(C)CCCCC1n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H19ClFIN2/c1-16(2)6-4-3-5-14(16)21-13-7-10(18)11(19)8-12(13)20-15(21)9-17/h7-8,14H,3-6,9H2,1-2H3
InChIKeyCIZSZCQORIEHEF-UHFFFAOYSA-N
MW420.70 g/mol
LogP5.66
Rot. Bonds2

About 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole

2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole (PubChem CID 79870633) has the molecular formula C16H19ClFIN2 and a molecular weight of 420.70 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole
PubChem CID79870633
Molecular FormulaC16H19ClFIN2
Molecular Weight420.70 g/mol
Exact Mass420.03
IUPAC Name2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole
SMILESCC1(C)CCCCC1n1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H19ClFIN2/c1-16(2)6-4-3-5-14(16)21-13-7-10(18)11(19)8-12(13)20-15(21)9-17/h7-8,14H,3-6,9H2,1-2H3
InChIKeyCIZSZCQORIEHEF-UHFFFAOYSA-N
XLogP5.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 55.66
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

2-(chloromethyl)-1-(3,3-dimethylcyclopentyl)-6-fluoro-5-iodobenzimidazole
CID 114548659
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 79871475
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-5-fluorobenzimidazole
CID 116739217
2-(chloromethyl)-6-fluoro-1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-iodobenzimidazole
CID 66094672
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-6-fluorobenzimidazole
CID 79870114
2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)-4,6-difluorobenzimidazole
CID 115509629
6-bromo-2-(chloromethyl)-3-(2,2-dimethylcyclopentyl)imidazo[4,5-b]pyridine
CID 79870400
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)-7-methylbenzimidazole
CID 115553702
2-(2-chloroethyl)-1-(2,2-dimethylcyclohexyl)imidazo[4,5-c]pyridine
CID 79871479
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
CID 66093036
1-(2,2-dimethylcyclohexyl)-5-fluoro-6-methoxybenzimidazol-2-amine
CID 79871652

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole (CID 79870633) is 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole is CC1(C)CCCCC1n1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole?
The InChIKey is CIZSZCQORIEHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFIN2/c1-16(2)6-4-3-5-14(16)21-13-7-10(18)11(19)8-12(13)20-15(21)9-17/h7-8,14H,3-6,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole?
2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole has a molecular weight of 420.70 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,2-dimethylcyclohexyl)-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 79870633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).