![CAS 1357353-84-4 3-[Fluoro-(3-Fluoro-Phenyl)-Methyl]-Benzoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1357353-84-4.gif)
CAS RN: 1357353-84-4
3-[Fluoro-(3-Fluoro-Phenyl)-Methyl]-Benzoic Acid
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.20251002 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1357353-84-4
- Purity/Analytical Methods: >99.0%
1357353-84-4 / 3-[fluoro-(3-fluorophenyl)methyl]benzoic acid
Basic Information
CAS
1357353-84-4
Multi CAS
No
Molecular Formula
C14H10F2O2
Molecular Weight
248.220000
Exact Mass
248.064886
SMILES
C1=CC(=CC(=C1)C(=O)O)C(C2=CC(=CC=C2)F)F
InChI
InChI=1S/C14H10F2O2/c15-12-6-2-4-10(8-12)13(16)9-3-1-5-11(7-9)14(17)18/h1-8,13H,(H,17,18)
InChIKey
MCHVFZRLUIOORC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.75
TPSA
37.3
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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