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CAS 775-31-5 1-(4-FLUOROPHENYL)-2-NITROPROPENE molecular structure lightbox
CAS RN: 775-31-5

1-(4-FLUOROPHENYL)-2-NITROPROPENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS775-31-5
  • Purity/Analytical Methods: >99.0%
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775-31-5 / 1-fluoro-4-(2-nitroprop-1-enyl)benzene

Standard CAS: 775-31-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
775-31-5
Multi CAS
Yes
Molecular Formula
C9FH8NO2
Molecular Weight
181.160000
Exact Mass
181.053907
InChI
InChI=1S/C9H8FNO2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-6H,1H3
InChIKey
VOAXWARMFBBINZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.05
TPSA
43.14

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.08

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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