[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate

C13H14F3NO3 — CID 2447904

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C13H14F3NO3/c1-8-3-4-10(5-9(8)2)12(19)20-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyWMDNQZBRNJHZOL-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.14
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate (PubChem CID 2447904) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate
PubChem CID2447904
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1C
InChIInChI=1S/C13H14F3NO3/c1-8-3-4-10(5-9(8)2)12(19)20-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyWMDNQZBRNJHZOL-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate (CID 2447904) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate?
The InChIKey is WMDNQZBRNJHZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8-3-4-10(5-9(8)2)12(19)20-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate has a molecular weight of 289.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2447904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).