1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine

C15H22FNO2S — CID 105374247

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3
InChIKeyRPRPLTZZGFLLQE-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.09
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine (PubChem CID 105374247) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
PubChem CID105374247
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
SMILESCCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3
InChIKeyRPRPLTZZGFLLQE-UHFFFAOYSA-N
XLogP2.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105373730
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 64905384
1-cyclohexyl-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105373724
1-cyclooctyl-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374209
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
N-ethyl-2-(5-fluoro-2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105377161
2-(2,5-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 115336742
N-ethyl-1-(3-ethylcyclopentyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374013
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
3-cyclopropyl-N-ethyl-1-(5-fluoro-2-methylphenyl)butan-2-amine
CID 105377444

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine (CID 105374247) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine is CCNC(Cc1cc(F)ccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?
The InChIKey is RPRPLTZZGFLLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-3-17-15(12-6-7-20(18,19)10-12)9-13-8-14(16)5-4-11(13)2/h4-5,8,12,15,17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine has a molecular weight of 299.41 g/mol, XLogP of 2.09, 5 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)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine is sourced from PubChem (CID 105374247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).