CAS RN: 207974-18-3
2′-FLUORO-5′-(TRIFLUOROMETHYL)PROPIOPHENONE
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS207974-18-3
- Purity/Analytical Methods: >99.0%
207974-18-3 / 1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-one
Basic Information
CAS
207974-18-3
Multi CAS
No
Molecular Formula
C10H8F4O
Molecular Weight
220.160000
Exact Mass
220.051128
SMILES
CCC(=O)C1=C(C=CC(=C1)C(F)(F)F)F
InChI
InChI=1S/C10H8F4O/c1-2-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,2H2,1H3
InChIKey
SCKAMDGXXQFMFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.02
TPSA
17.07
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3.1
Consensus LogP
3.19
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
