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CAS 261945-09-9 3,5-DIFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 261945-09-9

3,5-DIFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250831 1g In stock Inquiry
Batchno.20260120 250mg In stock Inquiry
Batchno.20251206 50mg In stock Inquiry
Batchno.20250118 5g In stock Inquiry
  • Product code: SSC-123300
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 261945-09-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

261945-09-9 / 3,5-difluoro-4-(trifluoromethyl)benzoic acid

Standard CAS: 261945-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261945-09-9
Multi CAS
No
Molecular Formula
C8H3F5O2
Molecular Weight
226.100000
Exact Mass
226.005320
SMILES
C1=C(C=C(C(=C1F)C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H3F5O2/c9-4-1-3(7(14)15)2-5(10)6(4)8(11,12)13/h1-2H,(H,14,15)
InChIKey
MKESWMDKZFRERU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.32
TPSA
37.3

LogP / Solubility

WLOGP
2.68
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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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