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CAS 1394822-93-5 (R)-2-aMino-2-(4-fluoro-3-(trifluoroMethyl)phenyl)ethanol hydrochloride molecular structure lightbox
CAS RN: 1394822-93-5

(R)-2-aMino-2-(4-fluoro-3-(trifluoroMethyl)phenyl)ethanol hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1394822-93-5
  • Purity/Analytical Methods: >99.0%
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1394822-93-5 / (2R)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride

Standard CAS: 1394822-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394822-93-5
Multi CAS
No
Molecular Formula
C9H10ClF4NO
Molecular Weight
259.630000
Exact Mass
259.038704
SMILES
C1=CC(=C(C=C1[C@H](CO)N)C(F)(F)F)F.Cl
InChI
InChI=1S/C9H9F4NO.ClH/c10-7-2-1-5(8(14)4-15)3-6(7)9(11,12)13;/h1-3,8,15H,4,14H2;1H/t8-;/m0./s1
InChIKey
CMWVMMHOMJZAOT-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.66
TPSA
46.25

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.26
Consensus LogP
2.17
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

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

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