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CAS 111079-03-9 Isoxazole, 5-methyl-3-(trifluoromethyl)- (9CI) molecular structure lightbox
CAS RN: 111079-03-9

Isoxazole, 5-methyl-3-(trifluoromethyl)- (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS111079-03-9
  • Purity/Analytical Methods: >99.0%
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111079-03-9 / 5-methyl-3-(trifluoromethyl)-1,2-oxazole

5-methyl-3-(trifluoromethyl)isoxazole | 5-methyl-3-(trifluoromethyl)-1,2-oxazole | Isoxazole, 5-methyl-3-(trifluoromethyl)- (9CI)

Standard CAS: 111079-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111079-03-9
Multi CAS
No
Molecular Formula
C5H4F3NO
Molecular Weight
151.090000
Exact Mass
151.024498
SMILES
CC1=CC(=NO1)C(F)(F)F
InChI
InChI=1S/C5H4F3NO/c1-3-2-4(9-10-3)5(6,7)8/h2H,1H3
InChIKey
PQKSCGVOQVRTEH-UHFFFAOYSA-N
Synonyms
5-methyl-3-(trifluoromethyl)isoxazole 5-methyl-3-(trifluoromethyl)-1,2-oxazole Isoxazole, 5-methyl-3-(trifluoromethyl)- (9CI) Isoxazole, 5-methyl-3-(trifluoromethyl)- MFCD02666153

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
26.24
TPSA
26.03

LogP / Solubility

WLOGP
2
MLOGP
1.76
XLogP3
1.7
Consensus LogP
1.82
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately 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)
-2.22

Drug-likeness / Medicinal Chemistry

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

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