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CAS 118754-54-4 2,6-DICHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE molecular structure lightbox
CAS RN: 118754-54-4

2,6-DICHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250102 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS118754-54-4
  • Purity/Analytical Methods: >99.0%
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118754-54-4 / 2,6-dichloro-4-(trifluoromethoxy)benzaldehyde

2,6-DICHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE | MFCD06660298 | Benzaldehyde, 2,6-dichloro-4-(trifluoromethoxy)-

Standard CAS: 118754-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118754-54-4
Multi CAS
No
Molecular Formula
C8H3Cl2F3O2
Molecular Weight
259.010000
Exact Mass
257.946219
SMILES
C1=C(C=C(C(=C1Cl)C=O)Cl)OC(F)(F)F
InChI
InChI=1S/C8H3Cl2F3O2/c9-6-1-4(15-8(11,12)13)2-7(10)5(6)3-14/h1-3H
InChIKey
OEMRSHNCSCRBQT-UHFFFAOYSA-N
Synonyms
2,6-DICHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE MFCD06660298 Benzaldehyde, 2,6-dichloro-4-(trifluoromethoxy)- SCHEMBL1039808 DTXSID50590668

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.53
TPSA
26.3

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.8
Consensus LogP
3.59
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67

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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