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

C11H19F3N2O2S — CID 54927211

IUPAC1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)8-16-3-1-9(6-16)5-15-10-2-4-19(17,18)7-10/h9-10,15H,1-8H2
InChIKeyBWHXCCLWNKXYME-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.65
Rot. Bonds4

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

1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine (PubChem CID 54927211) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
PubChem CID54927211
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)8-16-3-1-9(6-16)5-15-10-2-4-19(17,18)7-10/h9-10,15H,1-8H2
InChIKeyBWHXCCLWNKXYME-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927167
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927167
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 60856956
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61058873
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61058873
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 63923614
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
2-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclopentan-1-amine
CID 65044204
2-methylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]cyclopentan-1-amine
CID 65044204
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 79941369
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 79941369

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine (CID 54927211) is 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine is O=S1(=O)CCC(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]thiolan-3-amine?
The InChIKey is BWHXCCLWNKXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)8-16-3-1-9(6-16)5-15-10-2-4-19(17,18)7-10/h9-10,15H,1-8H2.
What are the key properties of 1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine?
1,1-dioxo-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine has a molecular weight of 300.35 g/mol, XLogP of 0.65, 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]thiolan-3-amine is sourced from PubChem (CID 54927211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).