2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole

C15H19ClFIN2O — CID 66095086

IUPAC2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H19ClFIN2O/c1-10(2)3-5-21-6-4-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyCJEVBCPTELFOFX-UHFFFAOYSA-N
MW424.69 g/mol
LogP4.58
Rot. Bonds7

About 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole

2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole (PubChem CID 66095086) has the molecular formula C15H19ClFIN2O and a molecular weight of 424.69 g/mol. Its IUPAC name is 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
PubChem CID66095086
Molecular FormulaC15H19ClFIN2O
Molecular Weight424.69 g/mol
Exact Mass424.02
IUPAC Name2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
SMILESCC(C)CCOCCn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H19ClFIN2O/c1-10(2)3-5-21-6-4-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyCJEVBCPTELFOFX-UHFFFAOYSA-N
XLogP4.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.69
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
5-chloro-2-(chloromethyl)-6-fluoro-1-(3-methylbutyl)benzimidazole
CID 66109616
2-(2-chloroethyl)-6-fluoro-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 62376014
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
2-(chloromethyl)-1-[2-(3-methylbutoxy)ethyl]imidazo[4,5-c]pyridine
CID 79292464
2-[2-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]ethoxy]ethanamine
CID 82146164
6-fluoro-5-iodo-1-(3-methylbutyl)benzimidazol-2-amine
CID 66102345
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
6-fluoro-5-iodo-1-[2-(2-methoxyethoxy)ethyl]benzimidazol-2-amine
CID 66101386

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole (CID 66095086) is 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole is CC(C)CCOCCn1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
The InChIKey is CJEVBCPTELFOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFIN2O/c1-10(2)3-5-21-6-4-20-14-7-11(17)12(18)8-13(14)19-15(20)9-16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole?
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole has a molecular weight of 424.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole is sourced from PubChem (CID 66095086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).