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CAS 21172-36-1 4-[(3-TRIFLUOROMETHYL)PHENYL]-1-BUTENE molecular structure lightbox
CAS RN: 21172-36-1

4-[(3-TRIFLUOROMETHYL)PHENYL]-1-BUTENE

  • Product code: SSC-101144
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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 21172-36-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21172-36-1 / 1-but-3-enyl-3-(trifluoromethyl)benzene

Standard CAS: 21172-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21172-36-1
Multi CAS
No
Molecular Formula
C11H11F3
Molecular Weight
200.200000
Exact Mass
200.081285
SMILES
C=CCCC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C11H11F3/c1-2-3-5-9-6-4-7-10(8-9)11(12,13)14/h2,4,6-8H,1,3,5H2
InChIKey
BTSKNRRMHVGQGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.96
TPSA
0.0000

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
4.2
Consensus LogP
3.8
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23

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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