3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine

C7H14F3N3O2S — CID 84806755

IUPAC3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine
SMILESNCCCN1CCN(CC(F)(F)F)S1(=O)=O
InChIInChI=1S/C7H14F3N3O2S/c8-7(9,10)6-13-5-4-12(3-1-2-11)16(13,14)15/h1-6,11H2
InChIKeyIEMHBXQQCVEZAY-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.24
Rot. Bonds4

About 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine

3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine (PubChem CID 84806755) has the molecular formula C7H14F3N3O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine
PubChem CID84806755
Molecular FormulaC7H14F3N3O2S
Molecular Weight261.27 g/mol
Exact Mass261.08
IUPAC Name3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine
SMILESNCCCN1CCN(CC(F)(F)F)S1(=O)=O
InChIInChI=1S/C7H14F3N3O2S/c8-7(9,10)6-13-5-4-12(3-1-2-11)16(13,14)15/h1-6,11H2
InChIKeyIEMHBXQQCVEZAY-UHFFFAOYSA-N
XLogP-0.24
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Trifluoromethanesulfonylpyrrolidin-3-amine
CID 62069219
3-Fluoro-1-[2-(sulfinatoamino)ethyl]pyrrolidine
CID 68850143
(R)-1-((Trifluoromethyl)sulfonyl)pyrrolidin-3-amine
CID 94340385
(S)-1-((Trifluoromethyl)sulfonyl)pyrrolidin-3-amine
CID 94340386
2,2-difluoro-N-methylpyrrolidine-1-sulfonamide
CID 154292988
3-amino-N-(3,3-difluoropropyl)-N-methylpyrrolidine-1-sulfonamide
CID 155056242
2-[1,1-Dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]ethanamine
CID 84803316
2-[1,1-Dioxo-6-(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-2-yl]ethanamine
CID 84806754
2-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-N-methylethanamine
CID 84806756
3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]-N-methylpropan-1-amine
CID 84810696
(3R)-N-(2,2,2-trifluoroethylsulfamoyl)pyrrolidin-3-amine
CID 104978131
(3S)-N-(2,2,2-trifluoroethylsulfamoyl)pyrrolidin-3-amine
CID 104978137

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine?
The IUPAC name of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine (CID 84806755) is 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine?
The canonical SMILES for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine is NCCCN1CCN(CC(F)(F)F)S1(=O)=O.
What is the InChIKey of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine?
The InChIKey is IEMHBXQQCVEZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O2S/c8-7(9,10)6-13-5-4-12(3-1-2-11)16(13,14)15/h1-6,11H2.
What are the key properties of 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine?
3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine has a molecular weight of 261.27 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-5-(2,2,2-trifluoroethyl)-1,2,5-thiadiazolidin-2-yl]propan-1-amine is sourced from PubChem (CID 84806755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).