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

C8H13F2NOS — CID 156547732

IUPAC3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
SMILESCC1C(S)N(C)C(=O)C1(CF)CF
InChIInChI=1S/C8H13F2NOS/c1-5-6(13)11(2)7(12)8(5,3-9)4-10/h5-6,13H,3-4H2,1-2H3
InChIKeyFYBRFZKQJOCKID-UHFFFAOYSA-N
MW209.26 g/mol
LogP1.28
Rot. Bonds2

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

3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one (PubChem CID 156547732) has the molecular formula C8H13F2NOS and a molecular weight of 209.26 g/mol. Its IUPAC name is 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
PubChem CID156547732
Molecular FormulaC8H13F2NOS
Molecular Weight209.26 g/mol
Exact Mass209.07
IUPAC Name3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one
SMILESCC1C(S)N(C)C(=O)C1(CF)CF
InChIInChI=1S/C8H13F2NOS/c1-5-6(13)11(2)7(12)8(5,3-9)4-10/h5-6,13H,3-4H2,1-2H3
InChIKeyFYBRFZKQJOCKID-UHFFFAOYSA-N
XLogP1.28
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one?
The IUPAC name of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one (CID 156547732) is 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one?
The canonical SMILES for 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one is CC1C(S)N(C)C(=O)C1(CF)CF.
What is the InChIKey of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one?
The InChIKey is FYBRFZKQJOCKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NOS/c1-5-6(13)11(2)7(12)8(5,3-9)4-10/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one?
3,3-bis(fluoromethyl)-1,4-dimethyl-5-sulfanylpyrrolidin-2-one has a molecular weight of 209.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 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-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 156547732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).