CAS RN: 64694-83-3
N-(3-Chloro-4-Methylphenyl)-2,2,2-trifluoroacetaMide
- Product code: SSC-174378
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, 0.25g, 0.1g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
64694-83-3 / N-(3-chloro-4-methylphenyl)-2,2,2-trifluoroacetamide
Basic Information
CAS
64694-83-3
Multi CAS
Yes
Molecular Formula
C9H7CLF3NO
Molecular Weight
237.600000
Exact Mass
237.016826
InChI
InChI=1S/C9H7ClF3NO/c1-5-2-3-6(4-7(5)10)14-8(15)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
QAYBTXGTTUWWHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.87
TPSA
29.1
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.8
Consensus LogP
3.24
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
