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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1314994-88-1 / (E)-5,5,5-trifluoropent-2-enoic acid
Basic Information
CAS
1314994-88-1
Multi CAS
No
Molecular Formula
C5H5F3O2
Molecular Weight
154.090000
Exact Mass
154.024164
SMILES
C(/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2-4(9)10/h1-2H,3H2,(H,9,10)/b2-1+
InChIKey
DNJNMLSOKFTGMW-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.45
TPSA
37.3
LogP / Solubility
WLOGP
1.58
MLOGP
1.38
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1337979-86-8 5,5-difluoro-1,3,7,9-tetramethyl-10-phenyl-2,8-di(pyridin-4-yl)-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
5,5-difluoro-1,3,7,9-tetramethyl-10-phenyl-2,8-di(pyridin-4-yl)-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide
- CAS RN: 1337979-86-8
- Product Code: LINH887603
-
Difluoro2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-N)phenylmethyl]-3,5-dimethyl-1H-pyrrolato-Nboron
- CAS RN: 194235-40-0
- Product Code: SSC-091701
-
5,5-difluoro-2,8-diformyl-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide
- CAS RN: 2022166-57-8
- Product Code: LINH887582
-
5,5-difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide
- CAS RN: 1083009-44-2
- Product Code: LINH887598
-
-
![CAS 1337979-86-8 5,5-difluoro-1,3,7,9-tetramethyl-10-phenyl-2,8-di(pyridin-4-yl)-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1337979-86-8.png)
![CAS 194235-40-0 Difluoro2-[(3,5-dimethyl-2H-pyrrol-2-ylidene-N)phenylmethyl]-3,5-dimethyl-1H-pyrrolato-Nboron molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/194235-40-0.png)
![CAS 2022166-57-8 5,5-difluoro-2,8-diformyl-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/2022166-57-8.png)
![CAS 1083009-44-2 5,5-difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1083009-44-2.png)
