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

C14H19F2NO2S — CID 105105332

IUPAC1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1cc(F)ccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-17-13(6-10-4-5-20(18,19)9-10)8-11-7-12(15)2-3-14(11)16/h2-3,7,10,13,17H,4-6,8-9H2,1H3
InChIKeyBSDXGLIEBGBTOX-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.92
Rot. Bonds5

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

1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (PubChem CID 105105332) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
PubChem CID105105332
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC Name1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1cc(F)ccc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H19F2NO2S/c1-17-13(6-10-4-5-20(18,19)9-10)8-11-7-12(15)2-3-14(11)16/h2-3,7,10,13,17H,4-6,8-9H2,1H3
InChIKeyBSDXGLIEBGBTOX-UHFFFAOYSA-N
XLogP1.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105117539
[1-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propan-2-yl]hydrazine
CID 105340830
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 64560428
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
1-(2-bromo-5-fluorophenyl)-3-cyclobutyl-N-methylpropan-2-amine
CID 103168480
[1-(1,1-dioxothiolan-3-yl)-3-(2-methylphenyl)propan-2-yl]hydrazine
CID 105285193

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (CID 105105332) is 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is CNC(Cc1cc(F)ccc1F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The InChIKey is BSDXGLIEBGBTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-17-13(6-10-4-5-20(18,19)9-10)8-11-7-12(15)2-3-14(11)16/h2-3,7,10,13,17H,4-6,8-9H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine has a molecular weight of 303.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 105105332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).