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CAS 261951-79-5 3-FLUORO-5-(TRIFLUOROMETHYL)ANISOLE molecular structure lightbox
CAS RN: 261951-79-5

3-FLUORO-5-(TRIFLUOROMETHYL)ANISOLE

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250926 1g In stock Inquiry
Batchno.20250409 250mg In stock Inquiry
Batchno.20250219 25g In stock Inquiry
Batchno.20260628 5g In stock Inquiry
  • Product code: SSC-123316
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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, 5g
  • 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 261951-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

261951-79-5 / 1-fluoro-3-methoxy-5-(trifluoromethyl)benzene

Standard CAS: 261951-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261951-79-5
Multi CAS
No
Molecular Formula
C8H6F4O
Molecular Weight
194.130000
Exact Mass
194.035477
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)F
InChI
InChI=1S/C8H6F4O/c1-13-7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
InChIKey
OTIIFKBTTATHNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
37.95
TPSA
9.23

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-1.88

Drug-likeness / Medicinal Chemistry

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

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