1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one

C13H14Cl3NO — CID 134847392

IUPAC1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)C(Cl)N(Cc2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-12(2)10(14)17(11(18)13(12,15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyDUESKJLQFHUFHV-UHFFFAOYSA-N
MW306.62 g/mol
LogP3.79
Rot. Bonds2

About 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one

1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one (PubChem CID 134847392) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one
PubChem CID134847392
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)C(Cl)N(Cc2ccccc2)C(=O)C1(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-12(2)10(14)17(11(18)13(12,15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyDUESKJLQFHUFHV-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2,5,5-trimethylimidazolidin-4-one
CID 83706003
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(5S)-1-benzyl-5-phenylimidazolidine-2,4-dione
CID 28819549
1-benzyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879640
1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
CID 11427655
1-benzyl-3,3-dichloro-4-(chloromethyl)-5,5-dimethylpyrrolidin-2-one
CID 10041714

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one (CID 134847392) is 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one is CC1(C)C(Cl)N(Cc2ccccc2)C(=O)C1(Cl)Cl.
What is the InChIKey of 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one?
The InChIKey is DUESKJLQFHUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO/c1-12(2)10(14)17(11(18)13(12,15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one?
1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one has a molecular weight of 306.62 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3,5-trichloro-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 134847392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).