ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C12H13ClF3NO2 — CID 54892665

IUPACethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3
InChIKeyOHLNZMZJVZTWRP-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.10
Rot. Bonds5

About ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 54892665) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID54892665
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3
InChIKeyOHLNZMZJVZTWRP-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
ethyl 2-phenyl-2-(3,3,3-trifluoropropylamino)acetate
CID 113245783
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
CID 113328429
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 54892665) is ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is OHLNZMZJVZTWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-2-19-11(18)10(17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,10,17H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 295.69 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 54892665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).