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CAS 1004282-76-1 2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine molecular structure lightbox
CAS RN: 1004282-76-1

2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine

  • Product code: SSC-000993
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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
  • 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 1004282-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1004282-76-1 / 2-methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine

2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine | 2-Methyl-2-(4-(trifluoromethyl)phenyl)propan-1-amine | RefChem:475067

Standard CAS: 1004282-76-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1004282-76-1
Multi CAS
No
Molecular Formula
C11H14F3N
Molecular Weight
217.230000
Exact Mass
217.107834
SMILES
CC(C)(CN)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H14F3N/c1-10(2,7-15)8-3-5-9(6-4-8)11(12,13)14/h3-6H,7,15H2,1-2H3
InChIKey
SXZIKPXFJOWZCL-UHFFFAOYSA-N
Synonyms
2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine 2-Methyl-2-(4-(trifluoromethyl)phenyl)propan-1-amine RefChem:475067 891-538-2 MFCD10703519

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.52
TPSA
26.02

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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