ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C15H12F3NO3 — CID 4271674

IUPACethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H12F3NO3/c1-2-21-14(20)10-3-6-12(7-4-10)22-13-8-5-11(9-19-13)15(16,17)18/h3-9H,2H2,1H3
InChIKeyRYRGALDFZNYCNC-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.07
Rot. Bonds4

About ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 4271674) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID4271674
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Nameethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C15H12F3NO3/c1-2-21-14(20)10-3-6-12(7-4-10)22-13-8-5-11(9-19-13)15(16,17)18/h3-9H,2H2,1H3
InChIKeyRYRGALDFZNYCNC-UHFFFAOYSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 4271674) is ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is CCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is RYRGALDFZNYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-2-21-14(20)10-3-6-12(7-4-10)22-13-8-5-11(9-19-13)15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 311.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 4271674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).