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CAS 646054-51-5 1-Fluoro-4-(4-nitrophenyl)-2-(trifluoroMethyl)benzene molecular structure lightbox
CAS RN: 646054-51-5

1-Fluoro-4-(4-nitrophenyl)-2-(trifluoroMethyl)benzene

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250302 1g In stock Shanghai Inquiry
Batchno.20260405 250mg In stock Shanghai Inquiry
Batchno.20250805 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS646054-51-5
  • Purity/Analytical Methods: >99.0%
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646054-51-5 / 1-fluoro-4-(4-nitrophenyl)-2-(trifluoromethyl)benzene

Standard CAS: 646054-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
646054-51-5
Multi CAS
No
Molecular Formula
C13F4H7NO2
Molecular Weight
285.190000
Exact Mass
285.041291
InChI
InChI=1S/C13H7F4NO2/c14-12-6-3-9(7-11(12)13(15,16)17)8-1-4-10(5-2-8)18(19)20/h1-7H
InChIKey
BXRVWNWNFBLHPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.49
TPSA
43.14

LogP / Solubility

WLOGP
4.42
MLOGP
3.9
XLogP3
4.4
Consensus LogP
4.24
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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