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.
2378-02-1 / 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol
Basic Information
CAS
2378-02-1
Multi CAS
No
Molecular Formula
C4HF9O
Molecular Weight
236.040000
Exact Mass
235.988368
SMILES
C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
InChIKey
XZNOAVNRSFURIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
23.11
TPSA
20.23
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
