ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate

C14H11F3N2O2 — CID 46317787

IUPACethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)12-11(14(15,16)17)6-10(8-19-12)9-4-3-5-18-7-9/h3-8H,2H2,1H3
InChIKeyFCKCKAGAACWNSJ-UHFFFAOYSA-N
MW296.25 g/mol
LogP3.34
Rot. Bonds3

About ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate

ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 46317787) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID46317787
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Nameethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2/c1-2-21-13(20)12-11(14(15,16)17)6-10(8-19-12)9-4-3-5-18-7-9/h3-8H,2H2,1H3
InChIKeyFCKCKAGAACWNSJ-UHFFFAOYSA-N
XLogP3.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-ethoxy-3-(trifluoromethyl)phenyl]pyridine
CID 174511445
ethyl 3-pyridin-3-yl-5-(trifluoromethyl)benzoate
CID 46317775
ethyl 5-pyridin-3-yl-2-(trifluoromethoxy)benzoate
CID 46317929
[5-pyridin-3-yl-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 131870150
ethyl 3-fluoro-5-pyridin-3-ylbenzoate
CID 46317693
ethyl 5-fluoro-6-pyridin-3-ylpyridine-3-carboxylate
CID 46317855
ethyl 2-fluoro-3,5-dipyridin-3-ylbenzoate
CID 46317975
2-(bromomethyl)-5-pyridin-3-yl-3-(trifluoromethyl)pyridine
CID 131869904
methyl 3,5-dipyridin-3-ylpyridine-2-carboxylate
CID 46317548
ethyl 2-fluoro-4,5-dipyridin-3-ylbenzoate
CID 46317979
ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 153370153
ethyl 1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-3-ylpyrazole-3-carboxylate
CID 118209253

Frequently Asked Questions

What is the IUPAC name of ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate (CID 46317787) is ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(-c2cccnc2)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is FCKCKAGAACWNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-2-21-13(20)12-11(14(15,16)17)6-10(8-19-12)9-4-3-5-18-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 296.25 g/mol, XLogP of 3.34, 3 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-3-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 46317787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).