methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate

C16H20F3NO4 — CID 102337983

IUPACmethyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate
SMILESCOCC(=O)N(c1c(C)ccc(C(F)(F)F)c1C)C(C)C(=O)OC
InChIInChI=1S/C16H20F3NO4/c1-9-6-7-12(16(17,18)19)10(2)14(9)20(13(21)8-23-4)11(3)15(22)24-5/h6-7,11H,8H2,1-5H3
InChIKeyNNQHWUYQWBLOMR-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate

methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate (PubChem CID 102337983) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate
PubChem CID102337983
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate
SMILESCOCC(=O)N(c1c(C)ccc(C(F)(F)F)c1C)C(C)C(=O)OC
InChIInChI=1S/C16H20F3NO4/c1-9-6-7-12(16(17,18)19)10(2)14(9)20(13(21)8-23-4)11(3)15(22)24-5/h6-7,11H,8H2,1-5H3
InChIKeyNNQHWUYQWBLOMR-UHFFFAOYSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate (CID 102337983) is methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate is COCC(=O)N(c1c(C)ccc(C(F)(F)F)c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate?
The InChIKey is NNQHWUYQWBLOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-9-6-7-12(16(17,18)19)10(2)14(9)20(13(21)8-23-4)11(3)15(22)24-5/h6-7,11H,8H2,1-5H3.
What are the key properties of methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate?
methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate has a molecular weight of 347.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-(2-methoxyacetyl)-2,6-dimethyl-3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 102337983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).