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CAS 39616-99-4 1-(4-fluoro-2-nitrophenyl)propan-2-one molecular structure lightbox
CAS RN: 39616-99-4

1-(4-fluoro-2-nitrophenyl)propan-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINF926640
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39616-99-4 / 1-(4-fluoro-2-nitrophenyl)propan-2-one

Standard CAS: 39616-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39616-99-4
Multi CAS
No
Molecular Formula
C9FH8NO3
Molecular Weight
197.160000
Exact Mass
197.048821
InChI
InChI=1S/C9H8FNO3/c1-6(12)4-7-2-3-8(10)5-9(7)11(13)14/h2-3,5H,4H2,1H3
InChIKey
ZUSSYVUYWCVGHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.44
TPSA
60.21

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.6

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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