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CAS 518070-15-0 2-BROMO-4-(TRIFLUORMETHYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 518070-15-0

2-BROMO-4-(TRIFLUORMETHYL)PHENYLACETIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260623 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS518070-15-0
  • Purity/Analytical Methods: >99.0%
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518070-15-0 / 2-[2-bromo-4-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 518070-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
518070-15-0
Multi CAS
No
Molecular Formula
BC9H6O2Rf3
Molecular Weight
283.040000
Exact Mass
281.950330
InChI
InChI=1S/C9H6BrF3O2/c10-7-4-6(9(11,12)13)2-1-5(7)3-8(14)15/h1-2,4H,3H2,(H,14,15)
InChIKey
VZOPDTMYQJUIIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.48
TPSA
37.3

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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