4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

C12H11ClF3NOS — CID 168508919

IUPAC4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3NOS/c13-6-8-5-11(18)17(7-8)9-1-3-10(4-2-9)19-12(14,15)16/h1-4,8H,5-7H2
InChIKeyUKKPFXZJBBQXJN-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.89
Rot. Bonds3

About 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (PubChem CID 168508919) has the molecular formula C12H11ClF3NOS and a molecular weight of 309.74 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
PubChem CID168508919
Molecular FormulaC12H11ClF3NOS
Molecular Weight309.74 g/mol
Exact Mass309.02
IUPAC Name4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H11ClF3NOS/c13-6-8-5-11(18)17(7-8)9-1-3-10(4-2-9)19-12(14,15)16/h1-4,8H,5-7H2
InChIKeyUKKPFXZJBBQXJN-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.89
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

5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507034
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168508906
[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683188
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (CID 168508919) is 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The InChIKey is UKKPFXZJBBQXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NOS/c13-6-8-5-11(18)17(7-8)9-1-3-10(4-2-9)19-12(14,15)16/h1-4,8H,5-7H2.
What are the key properties of 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one has a molecular weight of 309.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168508919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).