2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid

C9H8F3NO3 — CID 22507742

IUPAC2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(COCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-16-4-7-3-6(8(14)15)1-2-13-7/h1-3H,4-5H2,(H,14,15)
InChIKeyLTJYWUGKYTULNA-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.86
Rot. Bonds4

About 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid

2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid (PubChem CID 22507742) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid
PubChem CID22507742
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(COCC(F)(F)F)c1
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)5-16-4-7-3-6(8(14)15)1-2-13-7/h1-3H,4-5H2,(H,14,15)
InChIKeyLTJYWUGKYTULNA-UHFFFAOYSA-N
XLogP1.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid (CID 22507742) is 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(COCC(F)(F)F)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid?
The InChIKey is LTJYWUGKYTULNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)5-16-4-7-3-6(8(14)15)1-2-13-7/h1-3H,4-5H2,(H,14,15).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid?
2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid has a molecular weight of 235.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 22507742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).