CAS RN: 320-62-7
3-CHLORO-4-(TRIFLUOROMETHYL)BENZOYL FLUORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS320-62-7
- Purity/Analytical Methods: >99.0%
320-62-7 / 3-chloro-4-(trifluoromethyl)benzoyl fluoride
Basic Information
CAS
320-62-7
Multi CAS
No
Molecular Formula
C8H3CLF4O
Molecular Weight
226.550000
Exact Mass
225.980855
InChI
InChI=1S/C8H3ClF4O/c9-6-3-4(7(10)14)1-2-5(6)8(11,12)13/h1-3H
InChIKey
WOWQBKFFFFXDJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.89
TPSA
17.07
LogP / Solubility
WLOGP
3.47
MLOGP
3.06
XLogP3
3.4
Consensus LogP
3.31
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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