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CAS 21172-41-8 3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONALDEHYDE molecular structure lightbox
CAS RN: 21172-41-8

3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONALDEHYDE

  • Product code: SSC-101145
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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 21172-41-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

21172-41-8 / 3-[3-(trifluoromethyl)phenyl]propanal

Standard CAS: 21172-41-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21172-41-8
Multi CAS
No
Molecular Formula
C10H9F3O
Molecular Weight
202.170000
Exact Mass
202.060549
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CCC=O
InChI
InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5-7H,2,4H2
InChIKey
APCCHYPQHODSBD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
45.83
TPSA
17.07

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.5
Consensus LogP
2.61
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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