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CAS 1152029-16-7 (1R,2S)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol molecular structure lightbox
CAS RN: 1152029-16-7

(1R,2S)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

  • Product code: SSC-014887
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1152029-16-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

1152029-16-7 / (1R,2S)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol

2-Amino-1-(3,5-bis(trifluoromethyl)phenyl)propan-1-ol | alpha-(1-Aminoethyl)-3,5-bis(trifluoromethyl)benzenemethanol | (1r,2s)-1-(3,5-bis(trifluoromethyl)phenyl)-2-aminopropan-1-ol

Standard CAS: 1152029-16-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1152029-16-7
Multi CAS
Yes
Molecular Formula
C11H11F6NO
Molecular Weight
287.200000
Exact Mass
287.074483
SMILES
C[C@@H]([C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O)N
InChI
InChI=1S/C11H11F6NO/c1-5(18)9(19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5,9,19H,18H2,1H3/t5-,9-/m0/s1
InChIKey
DXIHDYCFZWJHIQ-CDUCUWFYSA-N
Synonyms
2-Amino-1-(3,5-bis(trifluoromethyl)phenyl)propan-1-ol alpha-(1-Aminoethyl)-3,5-bis(trifluoromethyl)benzenemethanol (1r,2s)-1-(3,5-bis(trifluoromethyl)phenyl)-2-aminopropan-1-ol 2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol SCHEMBL531415

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.06
TPSA
46.25

LogP / Solubility

WLOGP
3.1
MLOGP
2.74
XLogP3
2.3
Consensus LogP
2.71
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
Class (SILICOS-IT)
Slightly 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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