5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one

C13H18F3NOS — CID 164763101

IUPAC5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(SC(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C13H18F3NOS/c1-12(2)7-9(17-5-3-4-6-17)11(10(18)8-12)19-13(14,15)16/h3-8H2,1-2H3
InChIKeyKWOSYEFQAZDNLO-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.94
Rot. Bonds2

About 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one

5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one (PubChem CID 164763101) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one
PubChem CID164763101
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(SC(F)(F)F)=C(N2CCCC2)C1
InChIInChI=1S/C13H18F3NOS/c1-12(2)7-9(17-5-3-4-6-17)11(10(18)8-12)19-13(14,15)16/h3-8H2,1-2H3
InChIKeyKWOSYEFQAZDNLO-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one (CID 164763101) is 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one is CC1(C)CC(=O)C(SC(F)(F)F)=C(N2CCCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one?
The InChIKey is KWOSYEFQAZDNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-12(2)7-9(17-5-3-4-6-17)11(10(18)8-12)19-13(14,15)16/h3-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one?
5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one has a molecular weight of 293.35 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-pyrrolidin-1-yl-2-(trifluoromethylsulfanyl)cyclohex-2-en-1-one is sourced from PubChem (CID 164763101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).