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CAS 94651-33-9 2-(Trifluoromethoxy)benzaldehyde molecular structure lightbox
CAS RN: 94651-33-9

2-(Trifluoromethoxy)benzaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251224 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: ICTT2302
  • Purity/Analytical Methods: >95.0%(GC)
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94651-33-9 / 2-(trifluoromethoxy)benzaldehyde

Standard CAS: 94651-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94651-33-9
Multi CAS
No
Molecular Formula
C8F3H5O2
Molecular Weight
190.120000
Exact Mass
190.024164
InChI
InChI=1S/C8H5F3O2/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
InChIKey
CPHXLFKIUVVIOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
38.51
TPSA
26.3

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.9
Consensus LogP
2.47
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.18

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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