CAS RN: 1214367-20-0
3-(Difluoromethoxy)-4-fluorobenzaldehyde
Product Availability
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4 package records2 with current stock1 grade group
- Product code: SSC-023808
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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1214367-20-0 / 3-(difluoromethoxy)-4-fluorobenzaldehyde
Basic Information
CAS
1214367-20-0
Multi CAS
No
Molecular Formula
C8H5F3O2
Molecular Weight
190.120000
Exact Mass
190.024164
SMILES
C1=CC(=C(C=C1C=O)OC(F)F)F
InChI
InChI=1S/C8H5F3O2/c9-6-2-1-5(4-12)3-7(6)13-8(10)11/h1-4,8H
InChIKey
UHBBOUWQYFZJJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
38.42
TPSA
26.3
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.29
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
