1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-3,6-difluoropyridine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C6H2ClF2NO2/c7-2-1-3(8)10-5(4(2)9)6(11)12/h1H,(H,11,12)

2.1.3 InChI Key

SZPPKLFJJFWECJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=C(N=C1F)C(=O)O)F)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc21991295

2. Akos006290079

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₂ClF₂NO₂
Molecular Weight	193.53 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	192.9742123 g/mol
Monoisotopic Mass	192.9742123 g/mol
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	192
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Carboxylic Acid