1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine

C14H20FNO3S — CID 104794224

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO3S/c1-16-12(11-6-7-20(17,18)9-11)8-10-4-3-5-13(19-2)14(10)15/h3-5,11-12,16H,6-9H2,1-2H3
InChIKeyFZJSKISTIOIDTB-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.40
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine

1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine (PubChem CID 104794224) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
PubChem CID104794224
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1cccc(OC)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO3S/c1-16-12(11-6-7-20(17,18)9-11)8-10-4-3-5-13(19-2)14(10)15/h3-5,11-12,16H,6-9H2,1-2H3
InChIKeyFZJSKISTIOIDTB-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,4-dimethylcyclohexyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 104794042
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(oxan-3-yl)ethanamine
CID 104794033
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
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-cyclooctyl-2-(2-fluoro-3-methoxyphenyl)ethyl]hydrazine
CID 105255263
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(oxan-2-yl)ethanamine
CID 105035624
1-(2,2-dimethylcyclopentyl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine
CID 107190809
1-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 115336770
2-(2-fluoro-3-methoxyphenyl)-N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanamine
CID 104793964
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 55128835

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine (CID 104794224) is 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine is CNC(Cc1cccc(OC)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
The InChIKey is FZJSKISTIOIDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-16-12(11-6-7-20(17,18)9-11)8-10-4-3-5-13(19-2)14(10)15/h3-5,11-12,16H,6-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine?
1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine has a molecular weight of 301.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(2-fluoro-3-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 104794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).