CAS 154598-53-5|1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone|1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one|1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one|2'-Amino-5'-chloro-2,2,...

General Information

Structure

Molecular Formula

C₈H₅ClF₃NO

Molecular Mass

223.5796096

Exact Mass

223.00117613

Charge

InChI

InChI=1S/C8H5ClF3NO/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3H,13H2

InChIKey

NOKSRMDODJGCPZ-UHFFFAOYSA-N

Canonic Smiles

O=C(C(F)(F)F)c1cc(Cl)ccc1N

Isomeric Smiles

O=C(c1c(ccc(c1)Cl)N)C(F)(F)F

Calculated Properties

JChem

Acid pKa

19.118448

H Acceptors

H Donor

LogD (pH = 5.5)

3.0883303

LogD (pH = 7.4)

3.0883405

Log P

3.0883408

Molar Refractivity

46.9762

Polarizability

16.642185

Polar Surface Area

43.09

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one4-Chloro-2-(trifluoroacetyl)aniline2'-Amino-5'-chloro-2,2,2-trifluoroacetophenone2-Amino-5-chlorophenyl Trifluoromethyl Ketone1-(2-Amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoro Ethanone4-Chloro-2-trifluoroacetylaniline1-(2-AMino-5-chlorophenyl)-2,2,2-trifluoroethanone

IUPAC Traditional name

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone

IUPAC name

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one

Names and Identifiers

Registration numbers

CAS Number

154598-53-5

PubChem SID

162084468

PubChem CID

10987882