2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C17H19F6NO4S — CID 78767226

IUPAC2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19F6NO4S/c1-2-4-24(13-3-5-29(26,27)10-13)15(25)9-28-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h6-8,13H,2-5,9-10H2,1H3
InChIKeyQGEJZNMVCSODHE-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.53
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 78767226) has the molecular formula C17H19F6NO4S and a molecular weight of 447.40 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
PubChem CID78767226
Molecular FormulaC17H19F6NO4S
Molecular Weight447.40 g/mol
Exact Mass447.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
SMILESCCCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19F6NO4S/c1-2-4-24(13-3-5-29(26,27)10-13)15(25)9-28-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h6-8,13H,2-5,9-10H2,1H3
InChIKeyQGEJZNMVCSODHE-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxy-N-propylacetamide
CID 95586858
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267
N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40722854
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 78544557
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-nitrophenoxy)-N-propylacetamide
CID 8537615
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 78767226) is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
The InChIKey is QGEJZNMVCSODHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO4S/c1-2-4-24(13-3-5-29(26,27)10-13)15(25)9-28-14-7-11(16(18,19)20)6-12(8-14)17(21,22)23/h6-8,13H,2-5,9-10H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 447.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 78767226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).