2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole

C14H17ClF2N2O — CID 104763510

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
SMILESCOC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-14(2,20-3)8-19-11(6-7-15)18-10-5-4-9(16)12(17)13(10)19/h4-5H,6-8H2,1-3H3
InChIKeyLWPVZMQPFRHLEE-UHFFFAOYSA-N
MW302.75 g/mol
LogP3.52
Rot. Bonds5

About 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole (PubChem CID 104763510) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
PubChem CID104763510
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
SMILESCOC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-14(2,20-3)8-19-11(6-7-15)18-10-5-4-9(16)12(17)13(10)19/h4-5H,6-8H2,1-3H3
InChIKeyLWPVZMQPFRHLEE-UHFFFAOYSA-N
XLogP3.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
5-[[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420558
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(2-chloroethyl)-1-(cyclobutylmethyl)-6,7-difluorobenzimidazole
CID 55086323
3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 62533385
2-(2-chloroethyl)-1-(3-ethylpentan-2-yl)-6,7-difluorobenzimidazole
CID 63836263

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole (CID 104763510) is 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole is COC(C)(C)Cn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The InChIKey is LWPVZMQPFRHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-14(2,20-3)8-19-11(6-7-15)18-10-5-4-9(16)12(17)13(10)19/h4-5H,6-8H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole has a molecular weight of 302.75 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole is sourced from PubChem (CID 104763510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).