2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone

C13H13ClF3NOS — CID 62224994

IUPAC2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(C(Cl)c1ccc(SC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H13ClF3NOS/c14-11(12(19)18-7-1-2-8-18)9-3-5-10(6-4-9)20-13(15,16)17/h3-6,11H,1-2,7-8H2
InChIKeyUKCSESUEIHIGLC-UHFFFAOYSA-N
MW323.77 g/mol
LogP4.20
Rot. Bonds3

About 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone

2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone (PubChem CID 62224994) has the molecular formula C13H13ClF3NOS and a molecular weight of 323.77 g/mol. Its IUPAC name is 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
PubChem CID62224994
Molecular FormulaC13H13ClF3NOS
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(C(Cl)c1ccc(SC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C13H13ClF3NOS/c14-11(12(19)18-7-1-2-8-18)9-3-5-10(6-4-9)20-13(15,16)17/h3-6,11H,1-2,7-8H2
InChIKeyUKCSESUEIHIGLC-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone (CID 62224994) is 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone is O=C(C(Cl)c1ccc(SC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The InChIKey is UKCSESUEIHIGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NOS/c14-11(12(19)18-7-1-2-8-18)9-3-5-10(6-4-9)20-13(15,16)17/h3-6,11H,1-2,7-8H2.
What are the key properties of 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone has a molecular weight of 323.77 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyrrolidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 62224994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).