CAS RN: 174579-99-8
Benzoyl fluoride, 4-(1,1-dimethylethyl)- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS174579-99-8
- Purity/Analytical Methods: >99.0%
174579-99-8 / 4-tert-butylbenzoyl fluoride
Basic Information
CAS
174579-99-8
Multi CAS
No
Molecular Formula
C11H13FO
Molecular Weight
180.220000
Exact Mass
180.095043
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)F
InChI
InChI=1S/C11H13FO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChIKey
XPVHEVIAWLGIOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.58
TPSA
17.07
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
4.3
Consensus LogP
3.37
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.62
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
