1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine

C12H21F3N2O2S — CID 63923614

IUPAC1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-3-10(7-17)6-16-11-2-1-5-20(18,19)8-11/h10-11,16H,1-9H2
InChIKeyJOAUICVEWHYLAC-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.04
Rot. Bonds4

About 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine

1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (PubChem CID 63923614) has the molecular formula C12H21F3N2O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
PubChem CID63923614
Molecular FormulaC12H21F3N2O2S
Molecular Weight314.37 g/mol
Exact Mass314.13
IUPAC Name1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-3-10(7-17)6-16-11-2-1-5-20(18,19)8-11/h10-11,16H,1-9H2
InChIKeyJOAUICVEWHYLAC-UHFFFAOYSA-N
XLogP1.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (CID 63923614) is 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is O=S1(=O)CCCC(NCC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The InChIKey is JOAUICVEWHYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-3-10(7-17)6-16-11-2-1-5-20(18,19)8-11/h10-11,16H,1-9H2.
What are the key properties of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine has a molecular weight of 314.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is sourced from PubChem (CID 63923614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).