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CAS 1219802-14-8 3-AMinobenzotrifluoride-D4 molecular structure lightbox
CAS RN: 1219802-14-8

3-AMinobenzotrifluoride-D4

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250715 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1219802-14-8
  • Purity/Analytical Methods: >99.0%
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1219802-14-8 / 2,3,4,6-tetradeuterio-5-(trifluoromethyl)aniline

Standard CAS: 1219802-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219802-14-8
Multi CAS
No
Molecular Formula
C7H6F3N
Molecular Weight
165.150000
Exact Mass
165.070341
SMILES
[2H]C1=C(C(=C(C(=C1[2H])N)[2H])C(F)(F)F)[2H]
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2/i1D,2D,3D,4D
InChIKey
VIUDTWATMPPKEL-RHQRLBAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.86
TPSA
26.02

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.2
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.08

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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