CAS RN: 1010384-51-6
2-Bromo-1-(3-fluoro-4-nitrophenyl)ethanone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250123 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1010384-51-6
- Purity/Analytical Methods: >99.0%
1010384-51-6 / 2-bromo-1-(3-fluoro-4-nitrophenyl)ethanone
2-Bromo-1-(3-fluoro-4-nitrophenyl)ethanone | C8H5BrFNO3 | 2-bromo-1-(3-fluoro-4-nitrophenyl)ethan-1-one
Basic Information
CAS
1010384-51-6
Multi CAS
No
Molecular Formula
C8H5BrFNO3
Molecular Weight
262.030000
Exact Mass
260.943680
SMILES
C1=CC(=C(C=C1C(=O)CBr)F)[N+](=O)[O-]
InChI
InChI=1S/C8H5BrFNO3/c9-4-8(12)5-1-2-7(11(13)14)6(10)3-5/h1-3H,4H2
InChIKey
QNNOWQJHFGXNJS-UHFFFAOYSA-N
Synonyms
2-Bromo-1-(3-fluoro-4-nitrophenyl)ethanone
C8H5BrFNO3
2-bromo-1-(3-fluoro-4-nitrophenyl)ethan-1-one
SCHEMBL16489548
SCHEMBL31034719
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.18
TPSA
60.21
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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