methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate

C13H9F3N2O2 — CID 46317652

IUPACmethyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)ccc1-c1ccncc1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-9(8-4-6-17-7-5-8)2-3-10(18-11)13(14,15)16/h2-7H,1H3
InChIKeyAKAHZZUQIUSZST-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.95
Rot. Bonds2

About methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 46317652) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID46317652
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Namemethyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)(F)F)ccc1-c1ccncc1
InChIInChI=1S/C13H9F3N2O2/c1-20-12(19)11-9(8-4-6-17-7-5-8)2-3-10(18-11)13(14,15)16/h2-7H,1H3
InChIKeyAKAHZZUQIUSZST-UHFFFAOYSA-N
XLogP2.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,4,5-trichlorophenyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134636767
methyl 6-methoxy-3-pyridin-4-ylpyridine-2-carboxylate
CID 46317644
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
methyl 3-[6-(trifluoromethyl)-3-pyridinyl]pyridine-2-carboxylate
CID 141441800
methyl 2-(2-methylpropanoyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166454638
methyl 6-methoxy-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 134635686
methyl 6-fluoro-3-pyridin-3-ylpyridine-2-carboxylate
CID 46317611
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
2-(bromomethyl)-3-pyridin-4-yl-6-(trifluoromethyl)pyridine
CID 131869768
methyl 3-pyridin-4-ylpyrazine-2-carboxylate
CID 163385858
ethyl 3,6-dipyridin-4-ylpyridine-2-carboxylate
CID 46317820

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate (CID 46317652) is methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1nc(C(F)(F)F)ccc1-c1ccncc1.
What is the InChIKey of methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is AKAHZZUQIUSZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-20-12(19)11-9(8-4-6-17-7-5-8)2-3-10(18-11)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-4-yl-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 46317652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).