CAS RN: 141022-99-3
PACOCF3
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 10mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS141022-99-3
- Purity/Analytical Methods: >99.0%
141022-99-3 / 1,1,1-trifluoroheptadecan-2-one
Basic Information
CAS
141022-99-3
Multi CAS
No
Molecular Formula
C17H31F3O
Molecular Weight
308.400000
Exact Mass
308.232700
SMILES
CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChI
InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3
InChIKey
MAHYXYTYTLCTQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.94
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
81.37
TPSA
17.07
LogP / Solubility
WLOGP
6.6
MLOGP
5.82
XLogP3
8.5
Consensus LogP
6.97
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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