[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate

C13H14F3NO3 — CID 2445522

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-8-3-9(2)5-10(4-8)12(19)20-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyHMQNZNDRCKGMQU-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.14
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate (PubChem CID 2445522) 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] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate
PubChem CID2445522
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO3/c1-8-3-9(2)5-10(4-8)12(19)20-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyHMQNZNDRCKGMQU-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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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Ethylamino)-2-oxoethyl] 3-bromobenzoate
CID 2398852
[2-(Azepan-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2434321
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-fluorobenzoate
CID 2355406
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2419240
[2-(Benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4193806
[2-[2-[[2-(3,5-Dimethylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 24677736

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate (CID 2445522) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)NCC(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate?
The InChIKey is HMQNZNDRCKGMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-8-3-9(2)5-10(4-8)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] 3,5-dimethylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-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] 3,5-dimethylbenzoate is sourced from PubChem (CID 2445522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).