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CAS 1369761-62-5 2-(2,6-Difluoro-3-nitrophenyl)acetonitrile molecular structure lightbox
CAS RN: 1369761-62-5

2-(2,6-Difluoro-3-nitrophenyl)acetonitrile

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250930 1g In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20260528 25g Out of stock Inquiry
Batchno.20251223 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1369761-62-5
  • Purity/Analytical Methods: >99.0%
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1369761-62-5 / 2-(2,6-difluoro-3-nitrophenyl)acetonitrile

Standard CAS: 1369761-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369761-62-5
Multi CAS
No
Molecular Formula
C8H4F2N2O2
Molecular Weight
198.130000
Exact Mass
198.024084
SMILES
C1=CC(=C(C(=C1[N+](=O)[O-])F)CC#N)F
InChI
InChI=1S/C8H4F2N2O2/c9-6-1-2-7(12(13)14)8(10)5(6)3-4-11/h1-2H,3H2
InChIKey
AYAXNKAHVMIFCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.33
TPSA
66.93

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.55

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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