2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole

C15H20ClFN2O — CID 63597399

IUPAC2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
SMILESCOc1cc2c(cc1F)nc(C(C)Cl)n2CC(C)(C)C
InChIInChI=1S/C15H20ClFN2O/c1-9(16)14-18-11-6-10(17)13(20-5)7-12(11)19(14)8-15(2,3)4/h6-7,9H,8H2,1-5H3
InChIKeyPRWVXRSZPFUULZ-UHFFFAOYSA-N
MW298.79 g/mol
LogP4.53
Rot. Bonds3

About 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole

2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole (PubChem CID 63597399) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
PubChem CID63597399
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Name2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
SMILESCOc1cc2c(cc1F)nc(C(C)Cl)n2CC(C)(C)C
InChIInChI=1S/C15H20ClFN2O/c1-9(16)14-18-11-6-10(17)13(20-5)7-12(11)19(14)8-15(2,3)4/h6-7,9H,8H2,1-5H3
InChIKeyPRWVXRSZPFUULZ-UHFFFAOYSA-N
XLogP4.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 54.53
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-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-fluoro-6-methoxybenzimidazole
CID 103463037
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
CID 63598588
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
CID 83003669
2-(1-chloroethyl)-5,6-difluoro-1-(3-methoxypropyl)benzimidazole
CID 112752136
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-6-fluoro-5-iodobenzimidazole
CID 114943333

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole (CID 63597399) is 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole is COc1cc2c(cc1F)nc(C(C)Cl)n2CC(C)(C)C.
What is the InChIKey of 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole?
The InChIKey is PRWVXRSZPFUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-9(16)14-18-11-6-10(17)13(20-5)7-12(11)19(14)8-15(2,3)4/h6-7,9H,8H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole?
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole has a molecular weight of 298.79 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole is sourced from PubChem (CID 63597399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).