2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole

C16H19ClFIN2 — CID 66093036

IUPAC2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
SMILESCC(C1CCCC1)n1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H19ClFIN2/c1-10(11-4-2-3-5-11)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h8-11H,2-7H2,1H3
InChIKeyBMIWMJYVIZMQHZ-UHFFFAOYSA-N
MW420.70 g/mol
LogP5.31
Rot. Bonds4

About 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole

2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole (PubChem CID 66093036) has the molecular formula C16H19ClFIN2 and a molecular weight of 420.70 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
PubChem CID66093036
Molecular FormulaC16H19ClFIN2
Molecular Weight420.70 g/mol
Exact Mass420.03
IUPAC Name2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole
SMILESCC(C1CCCC1)n1c(CCCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C16H19ClFIN2/c1-10(11-4-2-3-5-11)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h8-11H,2-7H2,1H3
InChIKeyBMIWMJYVIZMQHZ-UHFFFAOYSA-N
XLogP5.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.70
LogP ≤ 55.31
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

6-bromo-2-(chloromethyl)-1-(1-cyclohexylethyl)-5-fluorobenzimidazole
CID 116739029
6-bromo-2-(chloromethyl)-1-(1-cyclobutylethyl)-5-fluorobenzimidazole
CID 116739419
2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
CID 66093641
5-chloro-2-(2-chloroethyl)-1-(1-cyclopropylpropan-2-yl)-6-fluorobenzimidazole
CID 66111033
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[1-(oxolan-3-yl)ethyl]benzimidazole
CID 103594068
2-(2-chloroethyl)-1-(2,2-difluoroethyl)-6-fluoro-5-iodobenzimidazole
CID 113303885
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(2-methoxypropyl)benzimidazole
CID 102699532
2-(chloromethyl)-1-cyclobutyl-6-fluoro-5-iodobenzimidazole
CID 66095293
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(4-methylphenyl)benzimidazole
CID 66095889
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
6-bromo-2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)-5-fluorobenzimidazole
CID 116739125

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole (CID 66093036) is 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole is CC(C1CCCC1)n1c(CCCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole?
The InChIKey is BMIWMJYVIZMQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFIN2/c1-10(11-4-2-3-5-11)21-15-8-12(18)13(19)9-14(15)20-16(21)6-7-17/h8-11H,2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole?
2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole has a molecular weight of 420.70 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-cyclopentylethyl)-6-fluoro-5-iodobenzimidazole is sourced from PubChem (CID 66093036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).