methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate

C9H10F3NO2 — CID 135228183

IUPACmethyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate
SMILESCOC(=O)C1=CC=CCN1CC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-15-8(14)7-4-2-3-5-13(7)6-9(10,11)12/h2-4H,5-6H2,1H3
InChIKeyKYTGHNKZBRRCLH-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.48
Rot. Bonds2

About methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate

methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate (PubChem CID 135228183) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate
PubChem CID135228183
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Namemethyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate
SMILESCOC(=O)C1=CC=CCN1CC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-15-8(14)7-4-2-3-5-13(7)6-9(10,11)12/h2-4H,5-6H2,1H3
InChIKeyKYTGHNKZBRRCLH-UHFFFAOYSA-N
XLogP1.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate (CID 135228183) is methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate is COC(=O)C1=CC=CCN1CC(F)(F)F.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate?
The InChIKey is KYTGHNKZBRRCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-15-8(14)7-4-2-3-5-13(7)6-9(10,11)12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate?
methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate has a molecular weight of 221.18 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethyl)-2H-pyridine-6-carboxylate is sourced from PubChem (CID 135228183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).