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CAS 1551074-08-8 Benzeneacetic acid, 2-chloro-α,α,4-trifluoro- molecular structure lightbox
CAS RN: 1551074-08-8

Benzeneacetic acid, 2-chloro-α,α,4-trifluoro-

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250509 100mg In stock Shanghai, Shandong Inquiry
Batchno.20251127 1g In stock Shanghai Inquiry
Batchno.20260510 2.5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1551074-08-8
  • Purity/Analytical Methods: >99.0%
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1551074-08-8 / 2-(2-chloro-4-fluorophenyl)-2,2-difluoroacetic acid

Standard CAS: 1551074-08-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1551074-08-8
Multi CAS
No
Molecular Formula
C8H4ClF3O2
Molecular Weight
224.560000
Exact Mass
223.985192
SMILES
C1=CC(=C(C=C1F)Cl)C(C(=O)O)(F)F
InChI
InChI=1S/C8H4ClF3O2/c9-6-3-4(10)1-2-5(6)8(11,12)7(13)14/h1-3H,(H,13,14)
InChIKey
KZSYIZAWJUNBHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.94
TPSA
37.3

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.9
Consensus LogP
2.63
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

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