3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid

C8H6Cl3NO2 — CID 56979701

IUPAC3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3NO2/c9-8(10,11)3-5-4-12-2-1-6(5)7(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyCOPCHBNJEBFFKA-UHFFFAOYSA-N
MW254.50 g/mol
LogP2.69
Rot. Bonds2

About 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid

3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid (PubChem CID 56979701) has the molecular formula C8H6Cl3NO2 and a molecular weight of 254.50 g/mol. Its IUPAC name is 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid
PubChem CID56979701
Molecular FormulaC8H6Cl3NO2
Molecular Weight254.50 g/mol
Exact Mass252.95
IUPAC Name3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3NO2/c9-8(10,11)3-5-4-12-2-1-6(5)7(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyCOPCHBNJEBFFKA-UHFFFAOYSA-N
XLogP2.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid (CID 56979701) is 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid is O=C(O)c1ccncc1CC(Cl)(Cl)Cl.
What is the InChIKey of 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid?
The InChIKey is COPCHBNJEBFFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NO2/c9-8(10,11)3-5-4-12-2-1-6(5)7(13)14/h1-2,4H,3H2,(H,13,14).
What are the key properties of 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid?
3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid has a molecular weight of 254.50 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trichloroethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 56979701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).