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, 5g, 10g, 25g
- 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.
460-40-2 / 3,3,3-trifluoropropanal
Basic Information
CAS
460-40-2
Multi CAS
Yes
Molecular Formula
C3F3H3O
Molecular Weight
112.050000
Exact Mass
112.013599
InChI
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
InChIKey
UTMIEQASUFFADK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
16.74
TPSA
17.07
LogP / Solubility
WLOGP
1.14
MLOGP
0.99
XLogP3
0.8
Consensus LogP
0.98
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-2.6
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
