ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate

C15H12F3NO2 — CID 102286021

IUPACethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccccn1
InChIInChI=1S/C15H12F3NO2/c1-2-21-14(20)11-7-6-10(15(16,17)18)9-12(11)13-5-3-4-8-19-13/h3-9H,2H2,1H3
InChIKeySGSXOUANHATSSP-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.94
Rot. Bonds3

About ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate

ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate (PubChem CID 102286021) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate
PubChem CID102286021
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Nameethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccccn1
InChIInChI=1S/C15H12F3NO2/c1-2-21-14(20)11-7-6-10(15(16,17)18)9-12(11)13-5-3-4-8-19-13/h3-9H,2H2,1H3
InChIKeySGSXOUANHATSSP-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 2-pyridin-2-yl-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate (CID 102286021) is ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccccn1.
What is the InChIKey of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate?
The InChIKey is SGSXOUANHATSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-2-21-14(20)11-7-6-10(15(16,17)18)9-12(11)13-5-3-4-8-19-13/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-pyridin-2-yl-4-(trifluoromethyl)benzoate?
ethyl 2-pyridin-2-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 2-pyridin-2-yl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 102286021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).