[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate

C12H12F3NO4 — CID 2578061

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1O
InChIInChI=1S/C12H12F3NO4/c1-7-3-2-4-8(10(7)18)11(19)20-5-9(17)16-6-12(13,14)15/h2-4,18H,5-6H2,1H3,(H,16,17)
InChIKeySDQWIERLQUZXIR-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.54
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate (PubChem CID 2578061) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
PubChem CID2578061
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1O
InChIInChI=1S/C12H12F3NO4/c1-7-3-2-4-8(10(7)18)11(19)20-5-9(17)16-6-12(13,14)15/h2-4,18H,5-6H2,1H3,(H,16,17)
InChIKeySDQWIERLQUZXIR-UHFFFAOYSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 7416448
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
(2-benzamido-2-oxoethyl) 2-hydroxy-3-methylbenzoate
CID 7416144
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 24671488

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate (CID 2578061) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NCC(F)(F)F)c1O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate?
The InChIKey is SDQWIERLQUZXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7-3-2-4-8(10(7)18)11(19)20-5-9(17)16-6-12(13,14)15/h2-4,18H,5-6H2,1H3,(H,16,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-hydroxy-3-methylbenzoate has a molecular weight of 291.23 g/mol, XLogP of 1.54, 4 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] 2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2578061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).