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CAS 1806347-47-6 Benzonitrile, 2,5-dibromo-3,6-difluoro- molecular structure lightbox
CAS RN: 1806347-47-6

Benzonitrile, 2,5-dibromo-3,6-difluoro-

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Batchno.20250413 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1806347-47-6
  • Purity/Analytical Methods: >99.0%
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1806347-47-6 / 2,5-dibromo-3,6-difluorobenzonitrile

Standard CAS: 1806347-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1806347-47-6
Multi CAS
No
Molecular Formula
C7HBr2F2N
Molecular Weight
296.890000
Exact Mass
296.842330
SMILES
C1=C(C(=C(C(=C1Br)F)C#N)Br)F
InChI
InChI=1S/C7HBr2F2N/c8-4-1-5(10)6(9)3(2-12)7(4)11/h1H
InChIKey
MNLWJEZEGHFSDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
46.47
TPSA
23.79

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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