2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine

C12H22F3NO2S — CID 123853938

IUPAC2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine
SMILESO=S(=O)(CCCCC(F)(F)F)CCCC1CCCN1
InChIInChI=1S/C12H22F3NO2S/c13-12(14,15)7-1-2-9-19(17,18)10-4-6-11-5-3-8-16-11/h11,16H,1-10H2
InChIKeyBTQAKMJQKGBBSD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.67
Rot. Bonds8

About 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine

2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine (PubChem CID 123853938) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine
PubChem CID123853938
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine
SMILESO=S(=O)(CCCCC(F)(F)F)CCCC1CCCN1
InChIInChI=1S/C12H22F3NO2S/c13-12(14,15)7-1-2-9-19(17,18)10-4-6-11-5-3-8-16-11/h11,16H,1-10H2
InChIKeyBTQAKMJQKGBBSD-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyltetrahydrothiophen-3-amine 1,1-dioxide
CID 3152340
(2S)-2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidine
CID 117927712
(2S)-2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine
CID 117927753
(S)-2-(3-((3,3,3-Trifluoropropyl)sulfonyl)propyl)pyrrolidine
CID 117927771
(R)-2-(2-((4,4,4-Trifluorobutyl)sulfonyl)ethyl)pyrrolidine
CID 117927797
(2R)-2-[3-(3,3,4,4,4-pentafluorobutylsulfonyl)propyl]pyrrolidine
CID 117927816
(R)-2-(2-((3,3,3-Trifluoropropyl)sulfonyl)ethyl)pyrrolidine
CID 117927821
(2S)-2-[3-(3,3,4,4,4-pentafluorobutylsulfonyl)propyl]pyrrolidine
CID 117927830
(2R)-2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidine
CID 117927884
(2R,4R)-4-Fluoro-2-(3-((4,4,4-trifluorobutyl)sulfonyl)propyl)pyrrolidine
CID 117927990
(2R)-2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine
CID 117927993
(S)-2-(3-((4,4,4-Trifluorobutyl)sulfonyl)propyl)pyrrolidine
CID 117928012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine?
The IUPAC name of 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine (CID 123853938) is 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine is O=S(=O)(CCCCC(F)(F)F)CCCC1CCCN1.
What is the InChIKey of 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine?
The InChIKey is BTQAKMJQKGBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c13-12(14,15)7-1-2-9-19(17,18)10-4-6-11-5-3-8-16-11/h11,16H,1-10H2.
What are the key properties of 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine?
2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine has a molecular weight of 301.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,5,5-trifluoropentylsulfonyl)propyl]pyrrolidine is sourced from PubChem (CID 123853938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).