5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one

C14H14Cl2FN3O — CID 66109854

IUPAC5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)N1
InChIInChI=1S/C14H14Cl2FN3O/c15-4-3-13-19-11-5-9(16)10(17)6-12(11)20(13)7-8-1-2-14(21)18-8/h5-6,8H,1-4,7H2,(H,18,21)
InChIKeyUSZNHVADPJAOIU-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.89
Rot. Bonds4

About 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one

5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 66109854) has the molecular formula C14H14Cl2FN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID66109854
Molecular FormulaC14H14Cl2FN3O
Molecular Weight330.19 g/mol
Exact Mass329.05
IUPAC Name5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)N1
InChIInChI=1S/C14H14Cl2FN3O/c15-4-3-13-19-11-5-9(16)10(17)6-12(11)20(13)7-8-1-2-14(21)18-8/h5-6,8H,1-4,7H2,(H,18,21)
InChIKeyUSZNHVADPJAOIU-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.89
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

5-chloro-2-(2-chloroethyl)-1-(cyclopropylmethyl)-6-fluorobenzimidazole
CID 66077348
5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553574
2-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]ethylurea
CID 83115130
5-bromo-2-(2-chloroethyl)-1-(cyclopentylmethyl)-6-fluorobenzimidazole
CID 66088505
5-chloro-2-(2-chloroethyl)-6-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 66112399
5-[[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 103593783
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
5-chloro-2-(2-chloroethyl)-1-(1-cyclopropylpropan-2-yl)-6-fluorobenzimidazole
CID 66111033
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(oxolan-3-ylmethyl)benzimidazole
CID 66093448
2-[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 66111401
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
6-chloro-2-(2-chloroethyl)-1-(cyclopentylmethyl)benzimidazole
CID 115471068

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one (CID 66109854) is 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one is O=C1CCC(Cn2c(CCCl)nc3cc(Cl)c(F)cc32)N1.
What is the InChIKey of 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is USZNHVADPJAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FN3O/c15-4-3-13-19-11-5-9(16)10(17)6-12(11)20(13)7-8-1-2-14(21)18-8/h5-6,8H,1-4,7H2,(H,18,21).
What are the key properties of 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one?
5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 330.19 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 66109854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).