2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine

C13H22F5NO2S — CID 123745276

IUPAC2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine
SMILESO=S(=O)(CCCCC1CCCN1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F5NO2S/c14-12(15,13(16,17)18)7-4-10-22(20,21)9-2-1-5-11-6-3-8-19-11/h11,19H,1-10H2
InChIKeyLUPXORDJCNLLKA-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.30
Rot. Bonds9

About 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine

2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine (PubChem CID 123745276) has the molecular formula C13H22F5NO2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine.

Molecular Properties

Compound Name2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine
PubChem CID123745276
Molecular FormulaC13H22F5NO2S
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine
SMILESO=S(=O)(CCCCC1CCCN1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H22F5NO2S/c14-12(15,13(16,17)18)7-4-10-22(20,21)9-2-1-5-11-6-3-8-19-11/h11,19H,1-10H2
InChIKeyLUPXORDJCNLLKA-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(7,7,8,8,8-pentafluorooctyl)pyrrolidine
CID 86666688
2-(2-ethylsulfonylethyl)pyrrolidine
CID 84663605
2-(2-tert-butylsulfonylethyl)pyrrolidine
CID 84685127
2-pentylpiperidine;trifluoromethanesulfonic acid
CID 175583760
2-(4,5,5,5-tetrafluoropentyl)pyrrolidine
CID 84734753
2-[3-(4-fluorophenyl)sulfonylpropyl]pyrrolidine
CID 112741662
7-pyrrolidin-2-ylheptan-1-ol
CID 10330055
(2S)-2-hexylpyrrolidine
CID 7047826
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
2-(4-methoxy-4-methylpentyl)piperidine
CID 121009823
3-methoxy-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]propane-1-sulfonamide
CID 104972385

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine?
The IUPAC name of 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine (CID 123745276) is 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine.
What is the SMILES notation for 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine?
The canonical SMILES for 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine is O=S(=O)(CCCCC1CCCN1)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine?
The InChIKey is LUPXORDJCNLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F5NO2S/c14-12(15,13(16,17)18)7-4-10-22(20,21)9-2-1-5-11-6-3-8-19-11/h11,19H,1-10H2.
What are the key properties of 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine?
2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine has a molecular weight of 351.38 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine is sourced from PubChem (CID 123745276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).