ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C12H12ClF4NO2 — CID 114843754

IUPACethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)8-4-3-7(13)5-9(8)14/h3-5,10,18H,2,6H2,1H3
InChIKeySERJZGPHWBVKGW-UHFFFAOYSA-N
MW313.68 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 114843754) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID114843754
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC Nameethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)8-4-3-7(13)5-9(8)14/h3-5,10,18H,2,6H2,1H3
InChIKeySERJZGPHWBVKGW-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-(5-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 60998333
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
ethyl 2-(4-chloro-2-fluorophenyl)-2-(cyclohexylamino)acetate
CID 114843746
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
methyl 2-(4-chloro-2-fluorophenyl)-2-(prop-2-enylamino)acetate
CID 114843762
ethyl 2-(2,4-dichlorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063018
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 114843754) is ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is SERJZGPHWBVKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c1-2-20-11(19)10(18-6-12(15,16)17)8-4-3-7(13)5-9(8)14/h3-5,10,18H,2,6H2,1H3.
What are the key properties of ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(4-chloro-2-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-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 114843754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).