2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C12H22F3NO3S — CID 62530036

IUPAC2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-2-16-7-10(3-5-19-9-12(13,14)15)11-4-6-20(17,18)8-11/h10-11,16H,2-9H2,1H3
InChIKeyLTXQSADOOVGBFO-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.62
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62530036) 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-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62530036
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-2-16-7-10(3-5-19-9-12(13,14)15)11-4-6-20(17,18)8-11/h10-11,16H,2-9H2,1H3
InChIKeyLTXQSADOOVGBFO-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62530036) is 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CCNCC(CCOCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is LTXQSADOOVGBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-2-16-7-10(3-5-19-9-12(13,14)15)11-4-6-20(17,18)8-11/h10-11,16H,2-9H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 317.37 g/mol, XLogP of 1.62, 8 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-ethyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62530036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).