ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate

C15H12F3NO3 — CID 46317929

IUPACethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c1-2-21-14(20)12-8-10(11-4-3-7-19-9-11)5-6-13(12)22-15(16,17)18/h3-9H,2H2,1H3
InChIKeyFBFLFVCXFYRXAJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.82
Rot. Bonds4

About ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate

ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate (PubChem CID 46317929) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
PubChem CID46317929
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Nameethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(-c2cccnc2)ccc1OC(F)(F)F
InChIInChI=1S/C15H12F3NO3/c1-2-21-14(20)12-8-10(11-4-3-7-19-9-11)5-6-13(12)22-15(16,17)18/h3-9H,2H2,1H3
InChIKeyFBFLFVCXFYRXAJ-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methoxy-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633459
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
ethyl 2-fluoro-3,5-dipyridin-3-ylbenzoate
CID 46317975
ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 46317787
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl 5-hydrazinyl-2-(trifluoromethoxy)benzoate
CID 134640978
3-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine
CID 174511445
ethyl 3-fluoro-5-pyridin-3-ylbenzoate
CID 46317693
2-ethoxy-4-pyridin-3-ylbenzamide
CID 155568101

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate (CID 46317929) is ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(-c2cccnc2)ccc1OC(F)(F)F.
What is the InChIKey of ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate?
The InChIKey is FBFLFVCXFYRXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-2-21-14(20)12-8-10(11-4-3-7-19-9-11)5-6-13(12)22-15(16,17)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate?
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate has a molecular weight of 311.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 46317929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).