4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one

C13H13ClFN3O — CID 106187893

IUPAC4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CNC(=O)C1
InChIInChI=1S/C13H13ClFN3O/c1-7(14)13-17-10-3-2-8(15)4-11(10)18(13)9-5-12(19)16-6-9/h2-4,7,9H,5-6H2,1H3,(H,16,19)
InChIKeyVZQKSBMFCVGLHM-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.54
Rot. Bonds2

About 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one

4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one (PubChem CID 106187893) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
PubChem CID106187893
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one
SMILESCC(Cl)c1nc2ccc(F)cc2n1C1CNC(=O)C1
InChIInChI=1S/C13H13ClFN3O/c1-7(14)13-17-10-3-2-8(15)4-11(10)18(13)9-5-12(19)16-6-9/h2-4,7,9H,5-6H2,1H3,(H,16,19)
InChIKeyVZQKSBMFCVGLHM-UHFFFAOYSA-N
XLogP2.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.54
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

4-[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]pyrrolidin-2-one
CID 106187966
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031
2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 62377544
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 55071382
4-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]pyrrolidin-2-one
CID 106187766
2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188712
2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
CID 114505156
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442
4-(2-amino-6-bromobenzimidazol-1-yl)pyrrolidin-2-one
CID 106186768
1-cyclopropyl-6-fluoro-2-(1-piperazin-1-ylethyl)benzimidazole
CID 62388618

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one (CID 106187893) is 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one is CC(Cl)c1nc2ccc(F)cc2n1C1CNC(=O)C1.
What is the InChIKey of 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one?
The InChIKey is VZQKSBMFCVGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-7(14)13-17-10-3-2-8(15)4-11(10)18(13)9-5-12(19)16-6-9/h2-4,7,9H,5-6H2,1H3,(H,16,19).
What are the key properties of 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one?
4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one has a molecular weight of 281.72 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 106187893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).