N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide

C12H21F3N2O3S — CID 78915276

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESCCCCN(C(=O)CNCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21F3N2O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyMOFHLIOHVZXXQX-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.95
Rot. Bonds7

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide (PubChem CID 78915276) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide
PubChem CID78915276
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide
SMILESCCCCN(C(=O)CNCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21F3N2O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-12(13,14)15/h10,16H,2-9H2,1H3
InChIKeyMOFHLIOHVZXXQX-UHFFFAOYSA-N
XLogP0.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide (CID 78915276) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide is CCCCN(C(=O)CNCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide?
The InChIKey is MOFHLIOHVZXXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-2-3-5-17(10-4-6-21(19,20)8-10)11(18)7-16-9-12(13,14)15/h10,16H,2-9H2,1H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide has a molecular weight of 330.37 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(2,2,2-trifluoroethylamino)acetamide is sourced from PubChem (CID 78915276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).