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CAS 1997-85-9 N-(2,2,2-TRIFLUOROETHYLIDENE)BENZYLAMINE molecular structure lightbox
CAS RN: 1997-85-9

N-(2,2,2-TRIFLUOROETHYLIDENE)BENZYLAMINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1997-85-9
  • Purity/Analytical Methods: >99.0%
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1997-85-9 / N-benzyl-2,2,2-trifluoroethanimine

Standard CAS: 1997-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1997-85-9
Multi CAS
No
Molecular Formula
C9H8F3N
Molecular Weight
187.160000
Exact Mass
187.060884
SMILES
C1=CC=C(C=C1)CN=CC(F)(F)F
InChI
InChI=1S/C9H8F3N/c10-9(11,12)7-13-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
SVXVQGHKZKUEIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
44.69
TPSA
12.36

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-1.86

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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