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CAS 32471-55-9 1-(1,1-difluoroethyl)-4-nitrobenzene molecular structure lightbox
CAS RN: 32471-55-9

1-(1,1-difluoroethyl)-4-nitrobenzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS32471-55-9
  • Purity/Analytical Methods: >99.0%
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32471-55-9 / 1-(1,1-difluoroethyl)-4-nitrobenzene

Standard CAS: 32471-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
32471-55-9
Multi CAS
No
Molecular Formula
C8F2H7NO2
Molecular Weight
187.140000
Exact Mass
187.044485
InChI
InChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3
InChIKey
GTHBDVVJLJWNPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.66
TPSA
43.14

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.94

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

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