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CAS 221202-14-8 2-(Difluoromethoxy)-6-fluoro-benzonitrile molecular structure lightbox
CAS RN: 221202-14-8

2-(Difluoromethoxy)-6-fluoro-benzonitrile

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250225 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251110 1g / 5g / 25g Out of stock 5-7 business days Inquiry
Batchno.20260402 250mg In stock Shanghai Inquiry
Batchno.20260114 25g In stock Shanghai Inquiry
Batchno.20250320 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS221202-14-8
  • Purity/Analytical Methods: >99.0%
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221202-14-8 / 2-(difluoromethoxy)-6-fluorobenzonitrile

Standard CAS: 221202-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221202-14-8
Multi CAS
No
Molecular Formula
C8H4F3NO
Molecular Weight
187.120000
Exact Mass
187.024498
SMILES
C1=CC(=C(C(=C1)F)C#N)OC(F)F
InChI
InChI=1S/C8H4F3NO/c9-6-2-1-3-7(5(6)4-12)13-8(10)11/h1-3,8H
InChIKey
AHBZEVXFBMJSNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
37.75
TPSA
33.02

LogP / Solubility

WLOGP
2.3
MLOGP
2.02
XLogP3
2.7
Consensus LogP
2.34
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.23

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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