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CAS 261945-05-5 2,5-DIFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 261945-05-5

2,5-DIFLUORO-4-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-123299
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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: ≥95%
  • 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 261945-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

261945-05-5 / 2,5-difluoro-4-(trifluoromethyl)benzoic acid

Standard CAS: 261945-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261945-05-5
Multi CAS
No
Molecular Formula
C8H3F5O2
Molecular Weight
226.100000
Exact Mass
226.005320
SMILES
C1=C(C(=CC(=C1F)C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H3F5O2/c9-5-2-4(8(11,12)13)6(10)1-3(5)7(14)15/h1-2H,(H,14,15)
InChIKey
DMVHPNBSOAALGT-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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