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CAS 212695-57-3 Quinoline, 2-methyl-6-(trifluoromethoxy)- molecular structure lightbox
CAS RN: 212695-57-3

Quinoline, 2-methyl-6-(trifluoromethoxy)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS212695-57-3
  • Purity/Analytical Methods: >99.0%
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212695-57-3 / 2-methyl-6-(trifluoromethoxy)quinoline

Standard CAS: 212695-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212695-57-3
Multi CAS
No
Molecular Formula
C11H8F3NO
Molecular Weight
227.180000
Exact Mass
227.055798
SMILES
CC1=NC2=C(C=C1)C=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C11H8F3NO/c1-7-2-3-8-6-9(16-11(12,13)14)4-5-10(8)15-7/h2-6H,1H3
InChIKey
OHPPATZVAKAYGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.16
TPSA
22.12

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
3.8
Consensus LogP
3.42
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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)
-1.66

Drug-likeness / Medicinal Chemistry

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

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