1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine

C15H21F2NO2S — CID 105117539

IUPAC1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(F)cc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-14(7-11-5-6-21(19,20)10-11)8-12-3-4-13(16)9-15(12)17/h3-4,9,11,14,18H,2,5-8,10H2,1H3
InChIKeyUSPQXMRTSUQFOV-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.31
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine

1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (PubChem CID 105117539) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
PubChem CID105117539
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
SMILESCCNC(Cc1ccc(F)cc1F)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21F2NO2S/c1-2-18-14(7-11-5-6-21(19,20)10-11)8-12-3-4-13(16)9-15(12)17/h3-4,9,11,14,18H,2,5-8,10H2,1H3
InChIKeyUSPQXMRTSUQFOV-UHFFFAOYSA-N
XLogP2.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
[1-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propan-2-yl]hydrazine
CID 105340830
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
1-(2,4-difluorophenyl)-N-ethyl-3-(2-fluorophenyl)propan-2-amine
CID 62196900
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 105119761
1-(2-chloro-4-fluorophenyl)-3-cyclohexyl-N-ethylpropan-2-amine
CID 63420165
1-cyclopentyl-3-(2,4-difluorophenyl)-N-methylpropan-2-amine
CID 64560428
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine (CID 105117539) is 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is CCNC(Cc1ccc(F)cc1F)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
The InChIKey is USPQXMRTSUQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-2-18-14(7-11-5-6-21(19,20)10-11)8-12-3-4-13(16)9-15(12)17/h3-4,9,11,14,18H,2,5-8,10H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine?
1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine has a molecular weight of 317.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine is sourced from PubChem (CID 105117539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).