methyl 6-(trifluoromethyl)pyridine-2-carboxylate

C8H6F3NO2 — CID 45158822

IUPACmethyl 6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3
InChIKeyAYABEJGGSWJVPN-UHFFFAOYSA-N
MW205.13 g/mol
LogP1.89
Rot. Bonds1

About methyl 6-(trifluoromethyl)pyridine-2-carboxylate

methyl 6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 45158822) has the molecular formula C8H6F3NO2 and a molecular weight of 205.13 g/mol. Its IUPAC name is methyl 6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID45158822
Molecular FormulaC8H6F3NO2
Molecular Weight205.13 g/mol
Exact Mass205.04
IUPAC Namemethyl 6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3
InChIKeyAYABEJGGSWJVPN-UHFFFAOYSA-N
XLogP1.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(trifluoromethyl)pyridine-2-carboxylate (CID 45158822) is methyl 6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is AYABEJGGSWJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c1-14-7(13)5-3-2-4-6(12-5)8(9,10)11/h2-4H,1H3.
What are the key properties of methyl 6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 205.13 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 45158822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).