6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate

C10H9F3NO3- — CID 150682400

IUPAC6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate
SMILESO=C([O-])c1ccc(COCCC(F)(F)F)nc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)3-4-17-6-8-2-1-7(5-14-8)9(15)16/h1-2,5H,3-4,6H2,(H,15,16)/p-1
InChIKeyJIDNOITZTWPCDQ-UHFFFAOYSA-M
MW248.18 g/mol
LogP0.91
Rot. Bonds5

About 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate

6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate (PubChem CID 150682400) has the molecular formula C10H9F3NO3- and a molecular weight of 248.18 g/mol. Its IUPAC name is 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate
PubChem CID150682400
Molecular FormulaC10H9F3NO3-
Molecular Weight248.18 g/mol
Exact Mass248.05
IUPAC Name6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate
SMILESO=C([O-])c1ccc(COCCC(F)(F)F)nc1
InChIInChI=1S/C10H10F3NO3/c11-10(12,13)3-4-17-6-8-2-1-7(5-14-8)9(15)16/h1-2,5H,3-4,6H2,(H,15,16)/p-1
InChIKeyJIDNOITZTWPCDQ-UHFFFAOYSA-M
XLogP0.91
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate?
The IUPAC name of 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate (CID 150682400) is 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate?
The canonical SMILES for 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate is O=C([O-])c1ccc(COCCC(F)(F)F)nc1.
What is the InChIKey of 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate?
The InChIKey is JIDNOITZTWPCDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F3NO3/c11-10(12,13)3-4-17-6-8-2-1-7(5-14-8)9(15)16/h1-2,5H,3-4,6H2,(H,15,16)/p-1.
What are the key properties of 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate?
6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate has a molecular weight of 248.18 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoropropoxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 150682400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).