ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate

C13H15F4NO2 — CID 115350918

IUPACethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
SMILESCCNC(C(=O)OCC)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-3-18-11(12(19)20-4-2)8-5-9(13(15,16)17)7-10(14)6-8/h5-7,11,18H,3-4H2,1-2H3
InChIKeyXECJXOXIBCCPTP-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate

ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate (PubChem CID 115350918) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
PubChem CID115350918
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Nameethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
SMILESCCNC(C(=O)OCC)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F4NO2/c1-3-18-11(12(19)20-4-2)8-5-9(13(15,16)17)7-10(14)6-8/h5-7,11,18H,3-4H2,1-2H3
InChIKeyXECJXOXIBCCPTP-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
ethyl 3-(dimethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351279
methyl 3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 115351334
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(propylamino)propanamide
CID 115351332
3-(ethylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 113292116
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate (CID 115350918) is ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate is CCNC(C(=O)OCC)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is XECJXOXIBCCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-3-18-11(12(19)20-4-2)8-5-9(13(15,16)17)7-10(14)6-8/h5-7,11,18H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 293.26 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 115350918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).