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CAS 1017779-67-7 1-(4-chloro-3-fluorophenyl)propan-1-one molecular structure lightbox
CAS RN: 1017779-67-7

1-(4-chloro-3-fluorophenyl)propan-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1017779-67-7
  • Purity/Analytical Methods: >99.0%
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1017779-67-7 / 1-(4-chloro-3-fluorophenyl)propan-1-one

1-(4-chloro-3-fluorophenyl)propan-1-one | 4'-CHLORO-3'-FLUOROPROPIOPHENONE | MFCD09832382

Standard CAS: 1017779-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1017779-67-7
Multi CAS
No
Molecular Formula
C9H8ClFO
Molecular Weight
186.610000
Exact Mass
186.024771
SMILES
CCC(=O)C1=CC(=C(C=C1)Cl)F
InChI
InChI=1S/C9H8ClFO/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKey
FNPWFFVVAPSNJH-UHFFFAOYSA-N
Synonyms
1-(4-chloro-3-fluorophenyl)propan-1-one 4'-CHLORO-3'-FLUOROPROPIOPHENONE MFCD09832382 1-(4-Chloro-3-fluorophenyl)-1-propanone 1-(4-Chloro-3-fluoro-phenyl)-propan-1-one

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.03
TPSA
17.07

LogP / Solubility

WLOGP
3.07
MLOGP
2.7
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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