3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one

C9H15F2NOS — CID 156547561

IUPAC3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one
SMILESCSC1C(C)C(CF)(CF)C(=O)N1C
InChIInChI=1S/C9H15F2NOS/c1-6-7(14-3)12(2)8(13)9(6,4-10)5-11/h6-7H,4-5H2,1-3H3
InChIKeyDAUIFGCPSGEKQA-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.71
Rot. Bonds3

About 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one

3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one (PubChem CID 156547561) has the molecular formula C9H15F2NOS and a molecular weight of 223.29 g/mol. Its IUPAC name is 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one
PubChem CID156547561
Molecular FormulaC9H15F2NOS
Molecular Weight223.29 g/mol
Exact Mass223.08
IUPAC Name3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one
SMILESCSC1C(C)C(CF)(CF)C(=O)N1C
InChIInChI=1S/C9H15F2NOS/c1-6-7(14-3)12(2)8(13)9(6,4-10)5-11/h6-7H,4-5H2,1-3H3
InChIKeyDAUIFGCPSGEKQA-UHFFFAOYSA-N
XLogP1.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one?
The IUPAC name of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one (CID 156547561) is 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one?
The canonical SMILES for 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one is CSC1C(C)C(CF)(CF)C(=O)N1C.
What is the InChIKey of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one?
The InChIKey is DAUIFGCPSGEKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NOS/c1-6-7(14-3)12(2)8(13)9(6,4-10)5-11/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one?
3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one has a molecular weight of 223.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(fluoromethyl)-1,4-dimethyl-5-methylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 156547561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).