1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine

C12H24FNO2S — CID 167540336

IUPAC1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine
SMILESCC(C)(C)CCCS(=O)(=O)N1CCC(C)(F)C1
InChIInChI=1S/C12H24FNO2S/c1-11(2,3)6-5-9-17(15,16)14-8-7-12(4,13)10-14/h5-10H2,1-4H3
InChIKeyRBKGCIWUDMUJRS-UHFFFAOYSA-N
MW265.39 g/mol
LogP2.58
Rot. Bonds4

About 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine

1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine (PubChem CID 167540336) has the molecular formula C12H24FNO2S and a molecular weight of 265.39 g/mol. Its IUPAC name is 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine.

Molecular Properties

Compound Name1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine
PubChem CID167540336
Molecular FormulaC12H24FNO2S
Molecular Weight265.39 g/mol
Exact Mass265.15
IUPAC Name1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine
SMILESCC(C)(C)CCCS(=O)(=O)N1CCC(C)(F)C1
InChIInChI=1S/C12H24FNO2S/c1-11(2,3)6-5-9-17(15,16)14-8-7-12(4,13)10-14/h5-10H2,1-4H3
InChIKeyRBKGCIWUDMUJRS-UHFFFAOYSA-N
XLogP2.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine?
The IUPAC name of 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine (CID 167540336) is 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine.
What is the SMILES notation for 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine?
The canonical SMILES for 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine is CC(C)(C)CCCS(=O)(=O)N1CCC(C)(F)C1.
What is the InChIKey of 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine?
The InChIKey is RBKGCIWUDMUJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FNO2S/c1-11(2,3)6-5-9-17(15,16)14-8-7-12(4,13)10-14/h5-10H2,1-4H3.
What are the key properties of 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine?
1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine has a molecular weight of 265.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylpentylsulfonyl)-3-fluoro-3-methylpyrrolidine is sourced from PubChem (CID 167540336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).