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CAS 564-10-3 3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPIONIC ACID molecular structure lightbox
CAS RN: 564-10-3

3,3,3-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPIONIC ACID

  • Product code: SSC-164362
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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 564-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

564-10-3 / 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid

Standard CAS: 564-10-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
564-10-3
Multi CAS
Yes
Molecular Formula
C4F6H2O2
Molecular Weight
196.050000
Exact Mass
195.995898
InChI
InChI=1S/C4H2F6O2/c5-3(6,7)1(2(11)12)4(8,9)10/h1H,(H,11,12)
InChIKey
RAEAYTICAPHWJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.24
TPSA
37.3

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately 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)
-2.63

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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