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CAS 153181-07-8 (S)-b-AMino-4-(trifluoroMethyl)benzenepropanol molecular structure lightbox
CAS RN: 153181-07-8

(S)-b-AMino-4-(trifluoroMethyl)benzenepropanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250306 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153181-07-8
  • Purity/Analytical Methods: >99.0%
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153181-07-8 / (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propan-1-ol

Standard CAS: 153181-07-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153181-07-8
Multi CAS
No
Molecular Formula
C10H12F3NO
Molecular Weight
219.200000
Exact Mass
219.087098
SMILES
C1=CC(=CC=C1C[C@@H](CO)N)C(F)(F)F
InChI
InChI=1S/C10H12F3NO/c11-10(12,13)8-3-1-7(2-4-8)5-9(14)6-15/h1-4,9,15H,5-6,14H2/t9-/m0/s1
InChIKey
UKNGRZBFRVEPGN-VIFPVBQESA-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
2
Molar refractivity
50.21
TPSA
46.25

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.94

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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