methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate

C13H16F3NO4 — CID 60997634

IUPACmethyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cccc(OC)c1OC
InChIInChI=1S/C13H16F3NO4/c1-19-9-6-4-5-8(11(9)20-2)10(12(18)21-3)17-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3
InChIKeyXKMKTKDWUWNXNE-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 60997634) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID60997634
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1cccc(OC)c1OC
InChIInChI=1S/C13H16F3NO4/c1-19-9-6-4-5-8(11(9)20-2)10(12(18)21-3)17-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3
InChIKeyXKMKTKDWUWNXNE-UHFFFAOYSA-N
XLogP2.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
methyl 2-(2-bromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892807
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
1-(2,3-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 112693542
1-(2,3-dimethoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515400
methyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565
2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60997863
2-(2,3-dimethoxyphenyl)-2-(3-hydroxypropylamino)acetic acid
CID 84747107
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66510258

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 60997634) is methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1cccc(OC)c1OC.
What is the InChIKey of methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is XKMKTKDWUWNXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-19-9-6-4-5-8(11(9)20-2)10(12(18)21-3)17-7-13(14,15)16/h4-6,10,17H,7H2,1-3H3.
What are the key properties of methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 307.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 60997634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).