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CAS 630414-85-6 2-Propenoic acid, 2-Methyl-, 4,4,4-trifluoro-3-hydroxy-1-Methyl-3-(trifluoroMethyl)butyl ester molecular structure lightbox
CAS RN: 630414-85-6

2-Propenoic acid, 2-Methyl-, 4,4,4-trifluoro-3-hydroxy-1-Methyl-3-(trifluoroMethyl)butyl ester

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250826 100mg In stock Shanghai Inquiry
Batchno.20250316 1g In stock Shanghai Inquiry
Batchno.20260624 250mg In stock Shanghai Inquiry
  • Product code: SSC-172554
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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 630414-85-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

630414-85-6 / [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate

Standard CAS: 630414-85-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
630414-85-6
Multi CAS
Yes
Molecular Formula
C10F6H12O3
Molecular Weight
294.190000
Exact Mass
294.069063
InChI
InChI=1S/C10H12F6O3/c1-5(2)7(17)19-6(3)4-8(18,9(11,12)13)10(14,15)16/h6,18H,1,4H2,2-3H3
InChIKey
CZDKPGBADTUZLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.04
TPSA
46.53

LogP / Solubility

WLOGP
2.74
MLOGP
2.42
XLogP3
3.3
Consensus LogP
2.82
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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