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CAS 1213678-78-4 (1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamine molecular structure lightbox
CAS RN: 1213678-78-4

(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1213678-78-4
  • Purity/Analytical Methods: >99.0%
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1213678-78-4 / (1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanamine

Standard CAS: 1213678-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213678-78-4
Multi CAS
No
Molecular Formula
C9H9F3N2O2
Molecular Weight
234.170000
Exact Mass
234.061612
SMILES
C[C@H](C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F)N
InChI
InChI=1S/C9H9F3N2O2/c1-5(13)6-2-7(9(10,11)12)4-8(3-6)14(15)16/h2-5H,13H2,1H3/t5-/m1/s1
InChIKey
RZBQSBXQOWBINI-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.7
TPSA
69.16

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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