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CAS 130339-50-3 1-[4-(TRIFLUOROMETHOXY)PHENYL]PROPAN-1-AMINE molecular structure lightbox
CAS RN: 130339-50-3

1-[4-(TRIFLUOROMETHOXY)PHENYL]PROPAN-1-AMINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260127 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS130339-50-3
  • Purity/Analytical Methods: >99.0%
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130339-50-3 / 1-[4-(trifluoromethoxy)phenyl]propan-1-amine

Standard CAS: 130339-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130339-50-3
Multi CAS
No
Molecular Formula
C10H12F3NO
Molecular Weight
219.200000
Exact Mass
219.087098
SMILES
CCC(C1=CC=C(C=C1)OC(F)(F)F)N
InChI
InChI=1S/C10H12F3NO/c1-2-9(14)7-3-5-8(6-4-7)15-10(11,12)13/h3-6,9H,2,14H2,1H3
InChIKey
ALSSGLWYMLSONR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.34
TPSA
35.25

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
2.9
Consensus LogP
2.85
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.93

Drug-likeness / Medicinal Chemistry

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

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