methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C11H12F3NO4 — CID 169434452

IUPACmethyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1COCCO
InChIInChI=1S/C11H12F3NO4/c1-18-10(17)7-2-3-9(11(12,13)14)15-8(7)6-19-5-4-16/h2-3,16H,4-6H2,1H3
InChIKeyKPOYDYDITWLAPA-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 169434452) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID169434452
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Namemethyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)nc1COCCO
InChIInChI=1S/C11H12F3NO4/c1-18-10(17)7-2-3-9(11(12,13)14)15-8(7)6-19-5-4-16/h2-3,16H,4-6H2,1H3
InChIKeyKPOYDYDITWLAPA-UHFFFAOYSA-N
XLogP1.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 169434452) is methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(C(F)(F)F)nc1COCCO.
What is the InChIKey of methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KPOYDYDITWLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-18-10(17)7-2-3-9(11(12,13)14)15-8(7)6-19-5-4-16/h2-3,16H,4-6H2,1H3.
What are the key properties of methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 279.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 169434452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).