[email protected]
CAS 195254-57-0 2-(N-BENZYL-2,2,2-TRIFLUOROACETAMIDO)ACETIC ACID molecular structure lightbox
CAS RN: 195254-57-0

2-(N-BENZYL-2,2,2-TRIFLUOROACETAMIDO)ACETIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250924 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS195254-57-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

195254-57-0 / 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetic acid

Standard CAS: 195254-57-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
195254-57-0
Multi CAS
No
Molecular Formula
C11H10F3NO3
Molecular Weight
261.200000
Exact Mass
261.061278
SMILES
C1=CC=C(C=C1)CN(CC(=O)O)C(=O)C(F)(F)F
InChI
InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15(7-9(16)17)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,16,17)
InChIKey
NJOPPTWVXZFEAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.55
TPSA
57.61

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
1.9
Consensus LogP
1.68
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us