CAS 117291-25-5|3-(4-Chlorophenyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid|3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid|3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid|3-(...

General Information

Structure

Molecular Formula

C₁₁H₉ClF₃NO₃

Molecular Mass

295.6422696

Exact Mass

295.02230549

Charge

InChI

InChI=1S/C11H9ClF3NO3/c12-7-3-1-6(2-4-7)8(5-9(17)18)16-10(19)11(13,14)15/h1-4,8H,5H2,(H,16,19)(H,17,18)

InChIKey

VKCARISYMQSVEI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(F)(F)F

Isomeric Smiles

C(=O)(NC(CC(=O)O)c1ccc(cc1)Cl)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.7639284

H Acceptors

H Donor

LogD (pH = 5.5)

0.2961466

LogD (pH = 7.4)

-1.6754183

Log P

2.4289973

Molar Refractivity

60.2444

Polarizability

22.797844

Polar Surface Area

66.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(4-Chlorophenyl)-3-[(2,2,2-trifluoroacetyl)-amino]propanoic acid3-(4-Chlorophenyl)-3-(trifluoroacetamido)propanoic acid3-(4-Chlorophenyl)-3-[(trifluoroacetyl)amino]propanoic acid3-(4-Chlorophenyl)-3-[(trifluoroacetyl)amino]propionic acid3-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

IUPAC Traditional name

3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid

IUPAC name

3-(4-chlorophenyl)-3-(trifluoroacetamido)propanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD03791205

CAS Number

117291-25-5

PubChem SID

162045931