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CAS 336-59-4 Heptafluorobutyric Anhydride molecular structure lightbox
CAS RN: 336-59-4

Heptafluorobutyric Anhydride

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260309 100g In stock Shanghai, Tianjin Inquiry
Batchno.20251018 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260416 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20250622 500g In stock Shanghai Inquiry
Batchno.20250604 5g In stock Shanghai, Tianjin Inquiry
  • Product code: ICTH0337
  • Purity/Analytical Methods: >95.0%(T)
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336-59-4 / 2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

Standard CAS: 336-59-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
336-59-4
Multi CAS
Yes
Molecular Formula
C8F14O3
Molecular Weight
410.060000
Exact Mass
409.962388
InChI
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
InChIKey
UFFSXJKVKBQEHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
43
TPSA
43.37

LogP / Solubility

WLOGP
3.72
MLOGP
3.3
XLogP3
4.8
Consensus LogP
3.94
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.58

Drug-likeness / Medicinal Chemistry

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

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