![CAS 1108745-07-8 5-[(3,5-Difluorophenyl)hydroxymethyl]-2-fluorobenzonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1108745-07-8.gif)
CAS RN: 1108745-07-8
5-[(3,5-Difluorophenyl)hydroxymethyl]-2-fluorobenzonitrile
- Product code: SSC-011809
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 | Shenzhen | Inquiry |
1108745-07-8 / 5-[(3,5-difluorophenyl)-hydroxymethyl]-2-fluorobenzonitrile
5-((3,5-Difluorophenyl)(hydroxy)methyl)-2-fluorobenzonitrile | 5-[(3,5-Difluorophenyl)(hydroxy)methyl]-2-fluorobenzonitrile | starbld0033641
Basic Information
CAS
1108745-07-8
Multi CAS
No
Molecular Formula
C14H8F3NO
Molecular Weight
263.210000
Exact Mass
263.055798
SMILES
C1=CC(=C(C=C1C(C2=CC(=CC(=C2)F)F)O)C#N)F
InChI
InChI=1S/C14H8F3NO/c15-11-4-9(5-12(16)6-11)14(19)8-1-2-13(17)10(3-8)7-18/h1-6,14,19H
InChIKey
NANZQXOSXCEWIU-UHFFFAOYSA-N
Synonyms
5-((3,5-Difluorophenyl)(hydroxy)methyl)-2-fluorobenzonitrile
5-[(3,5-Difluorophenyl)(hydroxy)methyl]-2-fluorobenzonitrile
starbld0033641
5-[(3,5-Difluoro-phenyl)-hydroxy-methyl]-2-fluoro-benzonitrile
SCHEMBL3512198
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.53
TPSA
44.02
LogP / Solubility
WLOGP
3.06
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.85
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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