CAS RN: 368-94-5
4-(TRIFLUOROMETHYL)BENZOYL FLUORIDE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS368-94-5
- Purity/Analytical Methods: >99.0%
368-94-5 / 4-(trifluoromethyl)benzoyl fluoride
Basic Information
CAS
368-94-5
Multi CAS
Yes
Molecular Formula
C8F4H4O
Molecular Weight
192.110000
Exact Mass
192.019827
InChI
InChI=1S/C8H4F4O/c9-7(13)5-1-3-6(4-2-5)8(10,11)12/h1-4H
InChIKey
RULVRLLGHXQORW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.88
TPSA
17.07
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.6
Consensus LogP
2.97
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-1.89
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
