![CAS 196314-61-1 3-(BICYCLO[2.2.1]HEPT-5-EN-2-YL)-1,1,1-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPAN-2-OL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196314-61-1.gif)
CAS RN: 196314-61-1
3-(BICYCLO[2.2.1]HEPT-5-EN-2-YL)-1,1,1-TRIFLUORO-2-(TRIFLUOROMETHYL)PROPAN-2-OL
- Product code: SSC-092731
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 |
196314-61-1 / 2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Basic Information
CAS
196314-61-1
Multi CAS
No
Molecular Formula
C11H12F6O
Molecular Weight
274.200000
Exact Mass
274.079234
SMILES
C1C2CC(C1C=C2)CC(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C11H12F6O/c12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8,18H,3-5H2
InChIKey
NIQLOLNJWXWZHX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.52
TPSA
20.23
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
3.9
Consensus LogP
3.46
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
Customers Also Viewed
-
METHYL (2S,4R)-1-(TERT-BUTOXYCARBONYL)-4-METHYLPYROGLUTAMATE
- CAS RN: 196394-49-7
- Product Code: SSC-092741
-
(R)-(-)-1-CYCLOHEXYLETHYL ISOTHIOCYANATE
- CAS RN: 196402-21-8
- Product Code: starshine_CAS196402-21-8
- Purity/Analytical method: >99.0%
-
(4S,5R)-3-tert-butoxycarbony-2-(4-anisy)-4-phenyl-5-oxazolidinecarboxylic acid
- CAS RN: 196404-55-4
- Product Code: SSC-092746
-
-
2,6-Dibromobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione
- CAS RN: 196491-93-7
- Product Code: starshine_CAS196491-93-7
- Purity/Analytical method: >99.0%
-
Cyclopentanecarboxylic acid, 3-(methoxymethyl)-, cis- (9CI)
- CAS RN: 196492-76-9
- Product Code: SSC-092763
![CAS 196488-92-3 Bicyclo[3.1.0]hexan-2-one, (1S,5R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196488-92-3.gif)
![CAS 196491-93-7 2,6-Dibromobenzo[1,2-b:4,5-b’]dithiophene-4,8-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196491-93-7.gif)
