CAS RN: 182289-81-2
4-FLUORO-2-NITROBENZOTRIFLUORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS182289-81-2
- Purity/Analytical Methods: >99.0%
182289-81-2 / 4-fluoro-2-nitro-1-(trifluoromethyl)benzene
Basic Information
CAS
182289-81-2
Multi CAS
No
Molecular Formula
C7H3F4NO2
Molecular Weight
209.100000
Exact Mass
209.009991
SMILES
C1=CC(=C(C=C1F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H3F4NO2/c8-4-1-2-5(7(9,10)11)6(3-4)12(13)14/h1-3H
InChIKey
RYWITRIDDKRWBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.06
TPSA
43.14
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.04
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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