[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate

C13H13F3N2O4 — CID 7949725

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4/c1-8(19)18-10-4-2-9(3-5-10)12(21)22-6-11(20)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyRLOJKLJJNCWGHJ-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.48
Rot. Bonds5

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate (PubChem CID 7949725) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
PubChem CID7949725
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O4/c1-8(19)18-10-4-2-9(3-5-10)12(21)22-6-11(20)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)(H,18,19)
InChIKeyRLOJKLJJNCWGHJ-UHFFFAOYSA-N
XLogP1.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
CID 2448929
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
2-(4-acetamidophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 9263287
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826732
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157
methyl 4-(2,2,2-trifluoroethylcarbamoylamino)benzoate
CID 115584006

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate (CID 7949725) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate?
The InChIKey is RLOJKLJJNCWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c1-8(19)18-10-4-2-9(3-5-10)12(21)22-6-11(20)17-7-13(14,15)16/h2-5H,6-7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate has a molecular weight of 318.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate is sourced from PubChem (CID 7949725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).