2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole

C17H16ClFN2 — CID 63547408

IUPAC2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H16ClFN2/c1-11-3-6-15(12(2)9-11)21-16-10-13(19)4-5-14(16)20-17(21)7-8-18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIOVIADVQHMESLQ-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.56
Rot. Bonds3

About 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole

2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole (PubChem CID 63547408) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole
PubChem CID63547408
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole
SMILESCc1ccc(-n2c(CCCl)nc3ccc(F)cc32)c(C)c1
InChIInChI=1S/C17H16ClFN2/c1-11-3-6-15(12(2)9-11)21-16-10-13(19)4-5-14(16)20-17(21)7-8-18/h3-6,9-10H,7-8H2,1-2H3
InChIKeyIOVIADVQHMESLQ-UHFFFAOYSA-N
XLogP4.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-(2,4-dimethylphenyl)benzimidazole
CID 65344743
2-(2-chloroethyl)-1-(2-chloro-4-fluorophenyl)-5-methylbenzimidazole
CID 43667403
5-chloro-2-(2-chloroethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43666896
2-(chloromethyl)-5-fluoro-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43660513
2-(2-chloroethyl)-1-(2-chloro-5-methylphenyl)-5-fluorobenzimidazole
CID 107637764
2-(2-chloroethyl)-3-(4-fluoro-2-methylphenyl)-6-methylimidazo[4,5-b]pyridine
CID 79280178
5-chloro-2-(chloromethyl)-1-(4-fluoro-2-methylphenyl)benzimidazole
CID 43659708
2-(2-chloroethyl)-1-(3,4-dichlorophenyl)-6-fluorobenzimidazole
CID 63546455
2-(2-chloroethyl)-1-(2-fluorophenyl)-5-methylbenzimidazole
CID 43666918
1-(4-bromo-2-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 43660459
1-(3-bromophenyl)-2-(2-chloroethyl)-6-fluorobenzimidazole
CID 63545191
2-(2-chloroethyl)-1-(2,3-dimethylphenyl)-5-fluorobenzimidazole
CID 43667053

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole (CID 63547408) is 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole is Cc1ccc(-n2c(CCCl)nc3ccc(F)cc32)c(C)c1.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole?
The InChIKey is IOVIADVQHMESLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-11-3-6-15(12(2)9-11)21-16-10-13(19)4-5-14(16)20-17(21)7-8-18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole?
2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole has a molecular weight of 302.78 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,4-dimethylphenyl)-6-fluorobenzimidazole is sourced from PubChem (CID 63547408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).