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CAS 149301-79-1 AACOCF3 molecular structure lightbox
CAS RN: 149301-79-1

AACOCF3

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260621 10mg Out of stock Inquiry
Batchno.20251005 1mg Out of stock Inquiry
Batchno.20250603 5mg In stock Inquiry
  • Product code: starshine_CAS149301-79-1
  • Purity/Analytical Methods: >99.0%
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149301-79-1 / (6Z,9Z,12Z,15Z)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

Standard CAS: 149301-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149301-79-1
Multi CAS
No
Molecular Formula
C21H31F3O
Molecular Weight
356.500000
Exact Mass
356.232700
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
InChI
InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-
InChIKey
PLWROONZUDKYKG-DOFZRALJSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
99.47
TPSA
17.07

LogP / Solubility

WLOGP
7.26
MLOGP
6.41
XLogP3
7.6
Consensus LogP
7.09
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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