1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C9H16F3NO2S — CID 115336632

IUPAC1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-13-8(2-4-9(10,11)12)7-3-5-16(14,15)6-7/h7-8,13H,2-6H2,1H3
InChIKeyUKROQBDVWOVQQI-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.35
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 115336632) has the molecular formula C9H16F3NO2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID115336632
Molecular FormulaC9H16F3NO2S
Molecular Weight259.29 g/mol
Exact Mass259.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16F3NO2S/c1-13-8(2-4-9(10,11)12)7-3-5-16(14,15)6-7/h7-8,13H,2-6H2,1H3
InChIKeyUKROQBDVWOVQQI-UHFFFAOYSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-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 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 115336632) is 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is UKROQBDVWOVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2S/c1-13-8(2-4-9(10,11)12)7-3-5-16(14,15)6-7/h7-8,13H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 259.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 115336632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).