1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine

C12H21F3N2O2S — CID 60856956

IUPAC1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
SMILESO=S1(=O)CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-20(18,19)6-3-11/h10-11,16H,1-9H2
InChIKeyWJGPRCSOFSYQOY-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-4-amine

1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (PubChem CID 60856956) 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-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
PubChem CID60856956
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-4-amine
SMILESO=S1(=O)CCC(NCC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-20(18,19)6-3-11/h10-11,16H,1-9H2
InChIKeyWJGPRCSOFSYQOY-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

Analyze 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine with MolForge

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Related Compounds

3-N-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 43753191
N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43757115
N-(3-methyl-1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43780192
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927211
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54927241
1-oxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54981437
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61058873
1,1-dioxo-N-[2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]thiolan-3-amine
CID 62574609
1,1-Dioxo-4-[3-(trifluoromethyl)piperidin-1-yl]thiolan-3-amine
CID 62692740
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 62870916
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 63923614
1-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 64629945

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (CID 60856956) is 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine is O=S1(=O)CCC(NCC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The InChIKey is WJGPRCSOFSYQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-20(18,19)6-3-11/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-4-amine?
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-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-4-amine is sourced from PubChem (CID 60856956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).