[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate

C15H16F3NO4S2 — CID 9063506

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESO=C(COC(=O)COc1ccccc1C1SCCS1)NCC(F)(F)F
InChIInChI=1S/C15H16F3NO4S2/c16-15(17,18)9-19-12(20)7-23-13(21)8-22-11-4-2-1-3-10(11)14-24-5-6-25-14/h1-4,14H,5-9H2,(H,19,20)
InChIKeyBEORVQILKIFSJF-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.77
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (PubChem CID 9063506) has the molecular formula C15H16F3NO4S2 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
PubChem CID9063506
Molecular FormulaC15H16F3NO4S2
Molecular Weight395.42 g/mol
Exact Mass395.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
SMILESO=C(COC(=O)COc1ccccc1C1SCCS1)NCC(F)(F)F
InChIInChI=1S/C15H16F3NO4S2/c16-15(17,18)9-19-12(20)7-23-13(21)8-22-11-4-2-1-3-10(11)14-24-5-6-25-14/h1-4,14H,5-9H2,(H,19,20)
InChIKeyBEORVQILKIFSJF-UHFFFAOYSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 9063344
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-prop-2-enylacetamide
CID 9207552
2-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]-N-ethylacetamide
CID 9224868
2-[2-(1,3-dithiolan-2-yl)phenoxy]-N-[(2-methylphenyl)methyl]acetamide
CID 9184223
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
2-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 63091521
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate
CID 8976506
N-(2-chlorophenyl)-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 9032046
2-[2-(2-aminoethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492340
3-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]benzamide
CID 17393269
2-[2-[(cyclopropylamino)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492439
2-[[2-[2-(1,3-dithiolan-2-yl)phenoxy]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 24673621

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate (CID 9063506) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is O=C(COC(=O)COc1ccccc1C1SCCS1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
The InChIKey is BEORVQILKIFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4S2/c16-15(17,18)9-19-12(20)7-23-13(21)8-22-11-4-2-1-3-10(11)14-24-5-6-25-14/h1-4,14H,5-9H2,(H,19,20).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate has a molecular weight of 395.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-(1,3-dithiolan-2-yl)phenoxy]acetate is sourced from PubChem (CID 9063506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).