6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid

C8H5ClF3NO2 — CID 87199170

IUPAC6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)cc1CC(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c9-6-1-4(2-8(10,11)12)5(3-13-6)7(14)15/h1,3H,2H2,(H,14,15)
InChIKeyMMNKMVHSORTILZ-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.54
Rot. Bonds2

About 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid

6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid (PubChem CID 87199170) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid
PubChem CID87199170
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Cl)cc1CC(F)(F)F
InChIInChI=1S/C8H5ClF3NO2/c9-6-1-4(2-8(10,11)12)5(3-13-6)7(14)15/h1,3H,2H2,(H,14,15)
InChIKeyMMNKMVHSORTILZ-UHFFFAOYSA-N
XLogP2.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid (CID 87199170) is 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(Cl)cc1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid?
The InChIKey is MMNKMVHSORTILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-6-1-4(2-8(10,11)12)5(3-13-6)7(14)15/h1,3H,2H2,(H,14,15).
What are the key properties of 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid?
6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid has a molecular weight of 239.58 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2,2,2-trifluoroethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87199170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).