3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid

C13H14F3NO4 — CID 82321756

IUPAC3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-8-11(18)17(6-5-12(19)20)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyGXQHDZLBAKNTDR-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.16
Rot. Bonds6

About 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid

3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 82321756) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID82321756
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
SMILESCOCC(=O)N(CCC(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-21-8-11(18)17(6-5-12(19)20)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,19,20)
InChIKeyGXQHDZLBAKNTDR-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetamido-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321782
3-(4-fluoro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321758
3-[4-(diethylamino)-N-(2-methoxyacetyl)anilino]propanoic acid
CID 95534693
3-(4-ethyl-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321773
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113130429
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-(4-ethoxyphenyl)propanamide
CID 113130495
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
ethyl N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061465
3-[5-methyl-2-[N-methyl-3-(trifluoromethyl)anilino]phenyl]propanoic acid
CID 70560036

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid (CID 82321756) is 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid is COCC(=O)N(CCC(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is GXQHDZLBAKNTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-21-8-11(18)17(6-5-12(19)20)10-4-2-3-9(7-10)13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,19,20).
What are the key properties of 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid?
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 82321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).