1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane

C12H27F2NO2S — CID 176666181

IUPAC1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane
SMILESCC.CC.CCC1CC(C)N(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H15F2NO2S.2C2H6/c1-3-7-4-6(2)11(5-7)14(12,13)8(9)10;2*1-2/h6-8H,3-5H2,1-2H3;2*1-2H3
InChIKeyVRAJUVJVSJWRLY-UHFFFAOYSA-N
MW287.42 g/mol
LogP3.71
Rot. Bonds3

About 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane

1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane (PubChem CID 176666181) has the molecular formula C12H27F2NO2S and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane
PubChem CID176666181
Molecular FormulaC12H27F2NO2S
Molecular Weight287.42 g/mol
Exact Mass287.17
IUPAC Name1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane
SMILESCC.CC.CCC1CC(C)N(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C8H15F2NO2S.2C2H6/c1-3-7-4-6(2)11(5-7)14(12,13)8(9)10;2*1-2/h6-8H,3-5H2,1-2H3;2*1-2H3
InChIKeyVRAJUVJVSJWRLY-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-3-ethyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276437
(R)-3-isopropyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276443
(3R,4R)-3-ethyl-4-methyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276444
(2R,4S)-2-methyl-4-propyl-1-((trifluoromethyl)sulfonyl)pyrrolidine
CID 86276450
(2R)-1-methylsulfonyl-2-propan-2-ylpyrrolidine
CID 140533240
3-Propan-2-yl-1-(trifluoromethylsulfonyl)pyrrolidine
CID 68071497
3-Ethyl-4-(fluoromethyl)-1-methylsulfonylpyrrolidine
CID 117883312
N-methyl-N-[2-methyl-4-[[propan-2-yl(trifluoromethyl)amino]methyl]hexan-2-yl]methanesulfonamide
CID 118241721
N-[4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]-2-methylhexan-2-yl]-N-methylmethanesulfonamide
CID 118241796
N-[3,5-dimethyl-6-[propan-2-yl(trifluoromethyl)amino]hexan-3-yl]-N-methylmethanesulfonamide
CID 118241947
3,4-Di(propan-2-yl)-1-(trifluoromethylsulfonyl)pyrrolidine
CID 121339923
1-Methylsulfonyl-2-(2,2,2-trifluoroethyl)pyrrolidine
CID 129248399

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane (CID 176666181) is 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane is CC.CC.CCC1CC(C)N(S(=O)(=O)C(F)F)C1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane?
The InChIKey is VRAJUVJVSJWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S.2C2H6/c1-3-7-4-6(2)11(5-7)14(12,13)8(9)10;2*1-2/h6-8H,3-5H2,1-2H3;2*1-2H3.
What are the key properties of 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane?
1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane has a molecular weight of 287.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-ethyl-2-methylpyrrolidine;ethane is sourced from PubChem (CID 176666181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).