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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
219581-07-4 / 3-fluoro-4-(trifluoromethyl)phenol
Basic Information
CAS
219581-07-4
Multi CAS
No
Molecular Formula
C7H4F4O
Molecular Weight
180.100000
Exact Mass
180.019827
SMILES
C1=CC(=C(C=C1O)F)C(F)(F)F
InChI
InChI=1S/C7H4F4O/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3,12H
InChIKey
XTLJKHBPNDOAGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.07
TPSA
20.23
LogP / Solubility
WLOGP
2.55
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
S-3,3′-diiodo-2,2′-bis(MethoxyMethoxy)1,1′-Binaphthalene
- CAS RN: 219583-87-6
- Product Code: SSC-105604
-
-
TETRACHLOROBIS(TETRAHYDROFURAN)ZIRCONIUM
- CAS RN: 21959-01-3
- Product Code: starshine_CAS21959-01-3
- Purity/Analytical method: >99.0%
-
-
2-tert-Butyl-4-(piperazin-1-yl)-6-trifluoromethyl-pyrimidine
- CAS RN: 219599-99-2
- Product Code: starshine_CAS219599-99-2
- Purity/Analytical method: >99.0%
-
Boronic acid, B-[2,2-bipyridin]-4-yl-（WS204350）
- CAS RN: 219609-65-1
- Product Code: starshine_CAS219609-65-1
- Purity/Analytical method: >99.0%
![CAS 219609-65-1 Boronic acid, B-[2,2-bipyridin]-4-yl-（WS204350） molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/219609-65-1.gif)