2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine

C13H17F2NO2S — CID 115336742

IUPAC2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c1-16-13(9-4-5-19(17,18)8-9)7-10-6-11(14)2-3-12(10)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3
InChIKeyJONKULHUVJWBMU-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.53
Rot. Bonds4

About 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine

2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine (PubChem CID 115336742) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
PubChem CID115336742
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Name2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(F)ccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17F2NO2S/c1-16-13(9-4-5-19(17,18)8-9)7-10-6-11(14)2-3-12(10)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3
InChIKeyJONKULHUVJWBMU-UHFFFAOYSA-N
XLogP1.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
2-(4-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 114856740
1-cycloheptyl-2-(2,5-difluorophenyl)-N-methylethanamine
CID 65399564
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794224
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
[2-(5-bromo-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]hydrazine
CID 105258878
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
4-[2-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethyl]phenol
CID 115336672
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine (CID 115336742) is 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine is CNC(Cc1cc(F)ccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
The InChIKey is JONKULHUVJWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-16-13(9-4-5-19(17,18)8-9)7-10-6-11(14)2-3-12(10)15/h2-3,6,9,13,16H,4-5,7-8H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine?
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine has a molecular weight of 289.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine is sourced from PubChem (CID 115336742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).