ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate

C15H12F3NO2 — CID 46317774

IUPACethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C15H12F3NO2/c1-2-21-14(20)11-3-4-13(15(16,17)18)12(9-11)10-5-7-19-8-6-10/h3-9H,2H2,1H3
InChIKeyOGBOBJFEQMLYJE-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.94
Rot. Bonds3

About ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate

ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate (PubChem CID 46317774) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
PubChem CID46317774
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Nameethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(-c2ccncc2)c1
InChIInChI=1S/C15H12F3NO2/c1-2-21-14(20)11-3-4-13(15(16,17)18)12(9-11)10-5-7-19-8-6-10/h3-9H,2H2,1H3
InChIKeyOGBOBJFEQMLYJE-UHFFFAOYSA-N
XLogP3.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate (CID 46317774) is ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(-c2ccncc2)c1.
What is the InChIKey of ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate?
The InChIKey is OGBOBJFEQMLYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-2-21-14(20)11-3-4-13(15(16,17)18)12(9-11)10-5-7-19-8-6-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate?
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate has a molecular weight of 295.26 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 46317774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).