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

C7H6F3NO2 — CID 154460486

IUPAC1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(C(F)(F)F)C1
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)11-3-1-2-5(4-11)6(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGUSANIGHTKACRN-UHFFFAOYSA-N
MW193.12 g/mol
LogP1.35
Rot. Bonds1

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

1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 154460486) has the molecular formula C7H6F3NO2 and a molecular weight of 193.12 g/mol. Its IUPAC name is 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
PubChem CID154460486
Molecular FormulaC7H6F3NO2
Molecular Weight193.12 g/mol
Exact Mass193.04
IUPAC Name1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(C(F)(F)F)C1
InChIInChI=1S/C7H6F3NO2/c8-7(9,10)11-3-1-2-5(4-11)6(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGUSANIGHTKACRN-UHFFFAOYSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid (CID 154460486) is 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(C(F)(F)F)C1.
What is the InChIKey of 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is GUSANIGHTKACRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2/c8-7(9,10)11-3-1-2-5(4-11)6(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid?
1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 193.12 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 154460486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).