3-Chloro-2-methoxy-5-(trifluoromethyl)-isonicotinic acid|3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid|3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid|3-Chloro-2-...

General Information

Structure

Molecular Formula

C₈H₅ClF₃NO₃

Molecular Mass

255.5784096

Exact Mass

254.99100537

Charge

InChI

InChI=1S/C8H5ClF3NO3/c1-16-6-5(9)4(7(14)15)3(2-13-6)8(10,11)12/h2H,1H3,(H,14,15)

InChIKey

OSUAAIABKQEPMD-UHFFFAOYSA-N

Canonic Smiles

COc1ncc(c(c1Cl)C(=O)O)C(F)(F)F

Isomeric Smiles

c1(c(C(F)(F)F)cnc(c1Cl)OC)C(=O)O

Calculated Properties

JChem

Acid pKa

3.3409395

H Acceptors

H Donor

LogD (pH = 5.5)

0.18788959

LogD (pH = 7.4)

-1.0852691

Log P

2.3318357

Molar Refractivity

48.7125

Polarizability

17.912203

Polar Surface Area

59.42

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Chloro-2-methoxy-5-(trifluoromethyl)-isonicotinic acid3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid4-Carboxy-3-chloro-2-methoxy-5-(trifluoromethyl)pyridine3-Chloro-2-methoxy-5-(trifluoromethyl)isonicontinic acid3-chloro-2-methoxy-5-(trifluoromethyl)isonicotinic acid

IUPAC Traditional name

3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid

IUPAC name

3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD14584799

PubChem CID

50853155

PubChem SID

162055736