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 | Hong Kong | Inquiry |
1099598-09-0 / 3-(2,2,2-trifluoroethyl)pyridine
3-(2,2,2-Trifluoroethyl)pyridine | DTXSID60653374 | RefChem:273364
Basic Information
CAS
1099598-09-0
Multi CAS
No
Molecular Formula
C7H6F3N
Molecular Weight
161.120000
Exact Mass
161.045234
SMILES
C1=CC(=CN=C1)CC(F)(F)F
InChI
InChI=1S/C7H6F3N/c8-7(9,10)4-6-2-1-3-11-5-6/h1-3,5H,4H2
InChIKey
WOHKQAAAYRSYRR-UHFFFAOYSA-N
Synonyms
3-(2,2,2-Trifluoroethyl)pyridine
DTXSID60653374
RefChem:273364
DTXCID60604124
MFCD11100551
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
34
TPSA
12.89
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.15
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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