methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate

C12H13ClF3NO2 — CID 66617993

IUPACmethyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(CNCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-19-11(18)10(6-17-7-12(14,15)16)8-2-4-9(13)5-3-8/h2-5,10,17H,6-7H2,1H3
InChIKeyYNUVWASMCDXSFY-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate

methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 66617993) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID66617993
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Namemethyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)C(CNCC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClF3NO2/c1-19-11(18)10(6-17-7-12(14,15)16)8-2-4-9(13)5-3-8/h2-5,10,17H,6-7H2,1H3
InChIKeyYNUVWASMCDXSFY-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-3-[(2-hydroxy-2-methylpropyl)amino]propanoic acid
CID 68626161
methyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-phenylpropanoate
CID 106275985
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
methyl 3-[(2-hydroxy-2-methylbutyl)amino]-2-phenylpropanoate
CID 65106276
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
methyl 3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2-phenylpropanoate
CID 106276941
methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
CID 106256464
(2S)-2-(4-chlorophenyl)-3-(2-fluoroethylamino)propanamide
CID 87430250
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate (CID 66617993) is methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate is COC(=O)C(CNCC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is YNUVWASMCDXSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-19-11(18)10(6-17-7-12(14,15)16)8-2-4-9(13)5-3-8/h2-5,10,17H,6-7H2,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate?
methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 295.69 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 66617993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).