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CAS 1095188-13-8 4-amino-2-chloro-6-fluorobenzonitrile molecular structure lightbox
CAS RN: 1095188-13-8

4-amino-2-chloro-6-fluorobenzonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250518 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1095188-13-8
  • Purity/Analytical Methods: >99.0%
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1095188-13-8 / 4-amino-2-chloro-6-fluorobenzonitrile

4-amino-2-chloro-6-fluorobenzonitrile | SCHEMBL1808542 | QFGUYMHEJVAZEZ-UHFFFAOYSA-N

Standard CAS: 1095188-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1095188-13-8
Multi CAS
No
Molecular Formula
C7H4ClFN2
Molecular Weight
170.570000
Exact Mass
170.004704
SMILES
C1=C(C=C(C(=C1F)C#N)Cl)N
InChI
InChI=1S/C7H4ClFN2/c8-6-1-4(11)2-7(9)5(6)3-10/h1-2H,11H2
InChIKey
QFGUYMHEJVAZEZ-UHFFFAOYSA-N
Synonyms
4-amino-2-chloro-6-fluorobenzonitrile SCHEMBL1808542 QFGUYMHEJVAZEZ-UHFFFAOYSA-N AKOS027323929 4-amino-2-chloro-6-fluoro-benzonitrile

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.54
TPSA
49.81

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.39

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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