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CAS 102692-35-3 4,4′-DICHLOROCHALCONE molecular structure lightbox
CAS RN: 102692-35-3

4,4′-DICHLOROCHALCONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260610 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102692-35-3
  • Purity/Analytical Methods: >99.0%
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102692-35-3 / (E)-1,3-bis(4-fluorophenyl)prop-2-en-1-one

1,3-bis(4-fluorophenyl)prop-2-en-1-one | 4,4-difluorochalcone | (E)-1,3-bis(4-fluorophenyl)-2-propen-1-one

Standard CAS: 102692-35-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102692-35-3
Multi CAS
Yes
Molecular Formula
C15H10F2O
Molecular Weight
244.230000
Exact Mass
244.069971
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)F)F
InChI
InChI=1S/C15H10F2O/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+
InChIKey
AZBVDMNDUOURGI-XCVCLJGOSA-N
Synonyms
1,3-bis(4-fluorophenyl)prop-2-en-1-one 4,4-difluorochalcone (E)-1,3-bis(4-fluorophenyl)-2-propen-1-one SCHEMBL5593308 AZBVDMNDUOURGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
66.16
TPSA
17.07

LogP / Solubility

WLOGP
3.86
MLOGP
3.4
XLogP3
3.3
Consensus LogP
3.52
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-1.47

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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