5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

C15H17ClFN3O — CID 103593783

IUPAC5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(=O)N1
InChIInChI=1S/C15H17ClFN3O/c1-8-5-13-12(6-11(8)17)19-15(9(2)16)20(13)7-10-3-4-14(21)18-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyUVTATLSZKFDQHI-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.06
Rot. Bonds3

About 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 103593783) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID103593783
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(=O)N1
InChIInChI=1S/C15H17ClFN3O/c1-8-5-13-12(6-11(8)17)19-15(9(2)16)20(13)7-10-3-4-14(21)18-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,18,21)
InChIKeyUVTATLSZKFDQHI-UHFFFAOYSA-N
XLogP3.06
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
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)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxolan-3-ylmethyl)benzimidazole
CID 103593678
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553573
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297304
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)-5-fluoro-1-(3-methoxy-2-methylpropyl)-6-methylbenzimidazole
CID 103593627
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-(1-chloroethyl)-1-(3,3-dimethylbutyl)-5-fluoro-6-methylbenzimidazole
CID 103594053
5-[(5-fluoro-6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]pyrrolidin-2-one
CID 103592338
2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 103593730

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (CID 103593783) is 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is Cc1cc2c(cc1F)nc(C(C)Cl)n2CC1CCC(=O)N1.
What is the InChIKey of 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is UVTATLSZKFDQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-8-5-13-12(6-11(8)17)19-15(9(2)16)20(13)7-10-3-4-14(21)18-10/h5-6,9-10H,3-4,7H2,1-2H3,(H,18,21).
What are the key properties of 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 309.77 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 103593783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).