3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate

C11H11F3NO3- — CID 86674700

IUPAC3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
SMILESCOc1cc(NCCC(=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3/c1-18-9-5-7(11(12,13)14)4-8(6-9)15-3-2-10(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)/p-1
InChIKeyVACPSDAPQBGYOF-UHFFFAOYSA-M
MW262.21 g/mol
LogP1.27
Rot. Bonds5

About 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate

3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate (PubChem CID 86674700) has the molecular formula C11H11F3NO3- and a molecular weight of 262.21 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
PubChem CID86674700
Molecular FormulaC11H11F3NO3-
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
SMILESCOc1cc(NCCC(=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO3/c1-18-9-5-7(11(12,13)14)4-8(6-9)15-3-2-10(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)/p-1
InChIKeyVACPSDAPQBGYOF-UHFFFAOYSA-M
XLogP1.27
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate (CID 86674700) is 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate is COc1cc(NCCC(=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate?
The InChIKey is VACPSDAPQBGYOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12F3NO3/c1-18-9-5-7(11(12,13)14)4-8(6-9)15-3-2-10(16)17/h4-6,15H,2-3H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate?
3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate has a molecular weight of 262.21 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 86674700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).