2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole

C14H17ClF2N2O — CID 62532053

IUPAC2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
SMILESCOCCCCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-20-9-3-2-8-19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5H,2-3,6-9H2,1H3
InChIKeyPJCLFSJRWKQJAV-UHFFFAOYSA-N
MW302.75 g/mol
LogP3.52
Rot. Bonds7

About 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole

2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole (PubChem CID 62532053) 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-(4-methoxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
PubChem CID62532053
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
SMILESCOCCCCn1c(CCCl)nc2ccc(F)c(F)c21
InChIInChI=1S/C14H17ClF2N2O/c1-20-9-3-2-8-19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5H,2-3,6-9H2,1H3
InChIKeyPJCLFSJRWKQJAV-UHFFFAOYSA-N
XLogP3.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-2-(2-chloroethyl)-6,7-difluorobenzimidazole
CID 62532229
2-(2-chloroethyl)-6,7-difluoro-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763416
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(2-chloroethyl)-6,7-difluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62533733
2-(2-chloroethyl)-6,7-difluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763510
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(2-chloroethyl)-1-(2,3-dimethylbutyl)-6,7-difluorobenzimidazole
CID 64596576
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-(2-chloroethyl)-1-(2,2-dimethylbutyl)-6,7-difluorobenzimidazole
CID 103463023
methyl 3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 55086421
2-(2-chloroethyl)-6,7-difluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82872686

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole (CID 62532053) is 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole is COCCCCn1c(CCCl)nc2ccc(F)c(F)c21.
What is the InChIKey of 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole?
The InChIKey is PJCLFSJRWKQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-20-9-3-2-8-19-12(6-7-15)18-11-5-4-10(16)13(17)14(11)19/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole?
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole has a molecular weight of 302.75 g/mol, XLogP of 3.52, 7 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-(4-methoxybutyl)benzimidazole is sourced from PubChem (CID 62532053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).