1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine

C12H22F3NO2S — CID 105174416

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
SMILESCCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO2S/c1-2-16-11(4-3-6-12(13,14)15)8-10-5-7-19(17,18)9-10/h10-11,16H,2-9H2,1H3
InChIKeyOQYWQFBZVPWEOJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.52
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine (PubChem CID 105174416) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
PubChem CID105174416
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
SMILESCCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO2S/c1-2-16-11(4-3-6-12(13,14)15)8-10-5-7-19(17,18)9-10/h10-11,16H,2-9H2,1H3
InChIKeyOQYWQFBZVPWEOJ-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(4-ethylcyclohexyl)-1,1-dioxothiolan-3-amine
CID 28435939
(3S,4R)-4-methyl-1,1-dioxo-N-spiro[3.5]nonan-2-ylthiolan-3-amine
CID 128860817
(S)-2-(3-((3,3,3-Trifluoropropyl)sulfonyl)propyl)pyrrolidine
CID 117927771
(S)-2-(3-((4,4,4-Trifluorobutyl)sulfonyl)propyl)pyrrolidine
CID 117928012
(2R)-2-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]pyrrolidine
CID 117928050
(R)-2-(3-((3,3,3-Trifluoropropyl)sulfonyl)propyl)pyrrolidine
CID 117928056
(S)-2-(3-((5,5,5-Trifluoropentyl)sulfonyl)propyl)pyrrolidine
CID 117928103
(R)-2-(3-((4,4,4-Trifluorobutyl)sulfonyl)propyl)pyrrolidine
CID 117928151
(2R)-2-[3-(4,4,4-trifluorobutanesulfonyl)propyl]pyrrolidine
CID 123659943
2-[4-(4,4,5,5,5-Pentafluoropentylsulfonyl)butyl]pyrrolidine
CID 123745276
(2S)-2-[3-(5,5,5-trifluoropentanesulfonyl)propyl]pyrrolidine
CID 123853938
2-[3-(3,3,3-Trifluoropropylsulfonyl)propyl]pyrrolidine
CID 123923339

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine (CID 105174416) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine is CCNC(CCCC(F)(F)F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine?
The InChIKey is OQYWQFBZVPWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-2-16-11(4-3-6-12(13,14)15)8-10-5-7-19(17,18)9-10/h10-11,16H,2-9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine has a molecular weight of 301.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine is sourced from PubChem (CID 105174416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).