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CAS 190011-84-8 Benzonitrile, 2-amino-4,6-difluoro- (9CI) molecular structure lightbox
CAS RN: 190011-84-8

Benzonitrile, 2-amino-4,6-difluoro- (9CI)

  • Product code: SSC-089007
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 190011-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

190011-84-8 / 2-amino-4,6-difluorobenzonitrile

Standard CAS: 190011-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190011-84-8
Multi CAS
No
Molecular Formula
C7H4F2N2
Molecular Weight
154.120000
Exact Mass
154.034254
SMILES
C1=C(C=C(C(=C1N)C#N)F)F
InChI
InChI=1S/C7H4F2N2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-2H,11H2
InChIKey
NLUJKZOGZQXBJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.49
TPSA
49.81

LogP / Solubility

WLOGP
1.42
MLOGP
1.24
XLogP3
1.7
Consensus LogP
1.45
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-2.65

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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