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CAS 17866-84-1 Terephthalbis(4-fluoroaniline) molecular structure lightbox
CAS RN: 17866-84-1

Terephthalbis(4-fluoroaniline)

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250924 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251019 250mg In stock Shanghai Inquiry
Batchno.20250320 5g In stock Shanghai, Shenzhen, Tianjin Inquiry
  • Product code: ICTB0875
  • Purity/Analytical Methods: >98.0%(N)
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17866-84-1 / N-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)iminomethyl]phenyl]methanimine

Standard CAS: 17866-84-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17866-84-1
Multi CAS
No
Molecular Formula
C20H14F2N2
Molecular Weight
320.300000
Exact Mass
320.112505
SMILES
C1=CC(=CC=C1C=NC2=CC=C(C=C2)F)C=NC3=CC=C(C=C3)F
InChI
InChI=1S/C20H14F2N2/c21-17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(22)8-12-20/h1-14H
InChIKey
VBCDABROGMPOGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
93.75
TPSA
24.72

LogP / Solubility

WLOGP
5.47
MLOGP
4.82
XLogP3
4.7
Consensus LogP
5
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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