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CAS 158388-49-9 2,2,2-TRIFLUORO-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYLAMINE molecular structure lightbox
CAS RN: 158388-49-9

2,2,2-TRIFLUORO-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYLAMINE

  • Product code: SSC-066788
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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, 1g, 5g
  • Available purity: ≥96%
  • 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 158388-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥96% 2 In Stock Beijing Inquiry
0.25g ≥96% 2 In Stock Hong Kong Inquiry
1g ≥96% 2 In Stock Shenzhen Inquiry
5g ≥96% 2 In Stock Hong Kong Inquiry

158388-49-9 / 2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethanamine

Standard CAS: 158388-49-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158388-49-9
Multi CAS
No
Molecular Formula
C9H7F6N
Molecular Weight
243.150000
Exact Mass
243.048268
SMILES
C1=CC(=CC=C1C(C(F)(F)F)N)C(F)(F)F
InChI
InChI=1S/C9H7F6N/c10-8(11,12)6-3-1-5(2-4-6)7(16)9(13,14)15/h1-4,7H,16H2
InChIKey
MSVVDWREITXLOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.43
TPSA
26.02

LogP / Solubility

WLOGP
3.27
MLOGP
2.88
XLogP3
2.8
Consensus LogP
2.98
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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