4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

C11H9ClF3NOS — CID 168689839

IUPAC4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H9ClF3NOS/c12-7-4-10(17)16(6-7)8-2-1-3-9(5-8)18-11(13,14)15/h1-3,5,7H,4,6H2
InChIKeyUSOBIYNPFKVFSL-UHFFFAOYSA-N
MW295.71 g/mol
LogP3.64
Rot. Bonds2

About 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one

4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (PubChem CID 168689839) has the molecular formula C11H9ClF3NOS and a molecular weight of 295.71 g/mol. Its IUPAC name is 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
PubChem CID168689839
Molecular FormulaC11H9ClF3NOS
Molecular Weight295.71 g/mol
Exact Mass295.00
IUPAC Name4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C11H9ClF3NOS/c12-7-4-10(17)16(6-7)8-2-1-3-9(5-8)18-11(13,14)15/h1-3,5,7H,4,6H2
InChIKeyUSOBIYNPFKVFSL-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 53.64
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

methyl 5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylate
CID 168695303
S-[[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668864
[5-oxo-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanesulfonamide
CID 168683188
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
3-(4-chloro-2-oxopyrrolidin-1-yl)benzenesulfonic acid
CID 168689837
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one (CID 168689839) is 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is O=C1CC(Cl)CN1c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
The InChIKey is USOBIYNPFKVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NOS/c12-7-4-10(17)16(6-7)8-2-1-3-9(5-8)18-11(13,14)15/h1-3,5,7H,4,6H2.
What are the key properties of 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one?
4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one has a molecular weight of 295.71 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168689839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).