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CAS 230295-16-6 4-Trifluoromethyl-3-fluorobenzyl alcohol molecular structure lightbox
CAS RN: 230295-16-6

4-Trifluoromethyl-3-fluorobenzyl alcohol

  • Product code: SSC-111817
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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: 5g
  • Available purity: ＞97%
  • 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 230295-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

230295-16-6 / [3-fluoro-4-(trifluoromethyl)phenyl]methanol

Standard CAS: 230295-16-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
230295-16-6
Multi CAS
No
Molecular Formula
C8H6F4O
Molecular Weight
194.130000
Exact Mass
194.035477
SMILES
C1=CC(=C(C=C1CO)F)C(F)(F)F
InChI
InChI=1S/C8H6F4O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3,13H,4H2
InChIKey
MTBRNORZNYPTIU-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
H-bond donors
1
Molar refractivity
37.32
TPSA
20.23

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.25

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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