ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C12H12ClF4NO2 — CID 114453696

IUPACethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)7-3-8(13)5-9(14)4-7/h3-5,10,18H,2,6H2,1H3
InChIKeyDXBDEEDYDQMABE-UHFFFAOYSA-N
MW313.68 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 114453696) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID114453696
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC Nameethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)7-3-8(13)5-9(14)4-7/h3-5,10,18H,2,6H2,1H3
InChIKeyDXBDEEDYDQMABE-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 114453685
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
ethyl 2-(ethylamino)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350918
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
2-(3-chloro-5-fluorophenyl)-2-(propylamino)acetic acid
CID 114453626
ethyl 2-(3,5-dichlorophenyl)-2-(methylamino)acetate
CID 60787061
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
ethyl 2-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
ethyl 2-phenyl-2-(3,3,3-trifluoropropylamino)acetate
CID 113245783
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 114453696) is ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is DXBDEEDYDQMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)7-3-8(13)5-9(14)4-7/h3-5,10,18H,2,6H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 313.68 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 114453696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).