1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

C7H6F3NO2 — CID 175724013

IUPAC1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILES[2H]N1C=CC(C(F)(F)F)=C(C(=O)O)C1
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-2,11H,3H2,(H,12,13)/i/hD
InChIKeyOYORAANNHZRDII-DYCDLGHISA-N
MW194.13 g/mol
LogP1.05
Rot. Bonds1

About 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid

1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 175724013) has the molecular formula C7H6F3NO2 and a molecular weight of 194.13 g/mol. Its IUPAC name is 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
PubChem CID175724013
Molecular FormulaC7H6F3NO2
Molecular Weight194.13 g/mol
Exact Mass194.04
IUPAC Name1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILES[2H]N1C=CC(C(F)(F)F)=C(C(=O)O)C1
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-2,11H,3H2,(H,12,13)/i/hD
InChIKeyOYORAANNHZRDII-DYCDLGHISA-N
XLogP1.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 175724013) is 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is [2H]N1C=CC(C(F)(F)F)=C(C(=O)O)C1.
What is the InChIKey of 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is OYORAANNHZRDII-DYCDLGHISA-N. The full InChI is InChI=1S/C7H6F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-2,11H,3H2,(H,12,13)/i/hD.
What are the key properties of 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 194.13 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175724013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).