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CAS 17515-75-2 2-Methyl-5-(trifluoromethyl)furan molecular structure lightbox
CAS RN: 17515-75-2

2-Methyl-5-(trifluoromethyl)furan

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250329 1g / 5g / 10g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17515-75-2
  • Purity/Analytical Methods: >99.0%
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17515-75-2 / 2-methyl-5-(trifluoromethyl)furan

Standard CAS: 17515-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17515-75-2
Multi CAS
No
Molecular Formula
C6H5F3O
Molecular Weight
150.100000
Exact Mass
150.029249
SMILES
CC1=CC=C(O1)C(F)(F)F
InChI
InChI=1S/C6H5F3O/c1-4-2-3-5(10-4)6(7,8)9/h2-3H,1H3
InChIKey
DYXDJGFXCAAAHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
1
Molar refractivity
28.45
TPSA
13.14

LogP / Solubility

WLOGP
2.61
MLOGP
2.29
XLogP3
2.3
Consensus LogP
2.4
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-1.78

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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