2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H22F3NO3S — CID 106705867

IUPAC2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(C)NCC(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-9(2)16-5-11(6-19-8-12(13,14)15)10-3-4-20(17,18)7-10/h9-11,16H,3-8H2,1-2H3
InChIKeyRBGWOGGZKAYADN-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.61
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 106705867) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID106705867
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCC(C)NCC(COCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-9(2)16-5-11(6-19-8-12(13,14)15)10-3-4-20(17,18)7-10/h9-11,16H,3-8H2,1-2H3
InChIKeyRBGWOGGZKAYADN-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 106705867) is 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine is CC(C)NCC(COCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is RBGWOGGZKAYADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-9(2)16-5-11(6-19-8-12(13,14)15)10-3-4-20(17,18)7-10/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 317.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 106705867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).