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CAS 259196-40-2 5-(2-Chloro-5-(trifluoromethyl)phenyl)furan-2-carbaldehyde molecular structure lightbox
CAS RN: 259196-40-2

5-(2-Chloro-5-(trifluoromethyl)phenyl)furan-2-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: LINC913837
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259196-40-2 / 5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde

Standard CAS: 259196-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259196-40-2
Multi CAS
No
Molecular Formula
C12H6ClF3O2
Molecular Weight
274.620000
Exact Mass
274.000842
SMILES
C1=CC(=C(C=C1C(F)(F)F)C2=CC=C(O2)C=O)Cl
InChI
InChI=1S/C12H6ClF3O2/c13-10-3-1-7(12(14,15)16)5-9(10)11-4-2-8(6-17)18-11/h1-6H
InChIKey
BDUFOVWZBTVLPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.54
TPSA
30.21

LogP / Solubility

WLOGP
4.43
MLOGP
3.91
XLogP3
4
Consensus LogP
4.11
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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)
-1.25

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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