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CAS 116707-07-4 2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol molecular structure lightbox
CAS RN: 116707-07-4

2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol

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Batchno.20260621 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS116707-07-4
  • Purity/Analytical Methods: >99.0%
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116707-07-4 / 2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol

2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol | 2-Methyl-1-(4-(trifluoromethyl)phenyl)propan-1-ol | RefChem:474858

Standard CAS: 116707-07-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116707-07-4
Multi CAS
No
Molecular Formula
C11H13F3O
Molecular Weight
218.210000
Exact Mass
218.091850
SMILES
CC(C)C(C1=CC=C(C=C1)C(F)(F)F)O
InChI
InChI=1S/C11H13F3O/c1-7(2)10(15)8-3-5-9(6-4-8)11(12,13)14/h3-7,10,15H,1-2H3
InChIKey
YNQTYYXTRWBZJT-UHFFFAOYSA-N
Synonyms
2-methyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol 2-Methyl-1-(4-(trifluoromethyl)phenyl)propan-1-ol RefChem:474858 108-623-0 SCHEMBL9668161

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
51.24
TPSA
20.23

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.3
Consensus LogP
3.23
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.64

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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