2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole

C16H22ClFN2 — CID 103594053

IUPAC2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)(C)C
InChIInChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(11(2)17)20(14)7-6-16(3,4)5/h8-9,11H,6-7H2,1-5H3
InChIKeyHCGIWCVBYGHXEB-UHFFFAOYSA-N
MW296.82 g/mol
LogP5.22
Rot. Bonds3

About 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole

2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole (PubChem CID 103594053) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
PubChem CID103594053
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)(C)C
InChIInChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(11(2)17)20(14)7-6-16(3,4)5/h8-9,11H,6-7H2,1-5H3
InChIKeyHCGIWCVBYGHXEB-UHFFFAOYSA-N
XLogP5.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.82
LogP ≤ 55.22
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

2-(1-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593825
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfinylbutyl)benzimidazole
CID 103594025
2-(1-chloroethyl)-1-(2-ethoxy-2-methylpropyl)-5-fluoro-6-methylbenzimidazole
CID 103594085
3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
CID 103593946
2-(1-chloroethyl)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
2-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375787
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216892
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole (CID 103594053) is 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole is Cc1cc2c(cc1F)nc(C(C)Cl)n2CCC(C)(C)C.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole?
The InChIKey is HCGIWCVBYGHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-10-8-14-13(9-12(10)18)19-15(11(2)17)20(14)7-6-16(3,4)5/h8-9,11H,6-7H2,1-5H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole?
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole has a molecular weight of 296.82 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole is sourced from PubChem (CID 103594053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).