methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

C11H10F3NO3 — CID 58816550

IUPACmethyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-18-10(17)6-9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQRPBJQWTQNKESS-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.21
Rot. Bonds3

About methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate

methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (PubChem CID 58816550) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
PubChem CID58816550
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Namemethyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-18-10(17)6-9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyQRPBJQWTQNKESS-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate (CID 58816550) is methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is COC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
The InChIKey is QRPBJQWTQNKESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-18-10(17)6-9(16)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate?
methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate has a molecular weight of 261.20 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 58816550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).