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CAS 140908-88-9 2-METHYL-8-TRIFLUOROMETHYLQUINOLIN-4(1H)-ONE molecular structure lightbox
CAS RN: 140908-88-9

2-METHYL-8-TRIFLUOROMETHYLQUINOLIN-4(1H)-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS140908-88-9
  • Purity/Analytical Methods: >99.0%
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140908-88-9 / 2-methyl-8-(trifluoromethyl)-1H-quinolin-4-one

Standard CAS: 140908-88-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
140908-88-9
Multi CAS
No
Molecular Formula
C11H8F3NO
Molecular Weight
227.180000
Exact Mass
227.055798
SMILES
CC1=CC(=O)C2=C(N1)C(=CC=C2)C(F)(F)F
InChI
InChI=1S/C11H8F3NO/c1-6-5-9(16)7-3-2-4-8(10(7)15-6)11(12,13)14/h2-5H,1H3,(H,15,16)
InChIKey
OTMHQQLVOKHQTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.31
TPSA
32.86

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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 Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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