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CAS 914348-89-3 2-[4-NITRO-2-(TRIFLUOROMETHYL)PHENYL]-1,2,3,4-TETRAHYDRO ISOQUINOLINE molecular structure lightbox
CAS RN: 914348-89-3

2-[4-NITRO-2-(TRIFLUOROMETHYL)PHENYL]-1,2,3,4-TETRAHYDRO ISOQUINOLINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS914348-89-3
  • Purity/Analytical Methods: >99.0%
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914348-89-3 / 2-[4-nitro-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

Standard CAS: 914348-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914348-89-3
Multi CAS
No
Molecular Formula
C16F3H13N2O2
Molecular Weight
322.280000
Exact Mass
322.092912
InChI
InChI=1S/C16H13F3N2O2/c17-16(18,19)14-9-13(21(22)23)5-6-15(14)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2
InChIKey
ZODVADWLYRCYCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
79.29
TPSA
46.38

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

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)
-1.72

Drug-likeness / Medicinal Chemistry

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

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