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CAS 141183-94-0 4-(PERFLUOROOCTYL)-2-METHYL-2-BUTANOL molecular structure lightbox
CAS RN: 141183-94-0

4-(PERFLUOROOCTYL)-2-METHYL-2-BUTANOL

  • Product code: SSC-051612
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 141183-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

141183-94-0 / 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol

Standard CAS: 141183-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141183-94-0
Multi CAS
No
Molecular Formula
C13H11F17O
Molecular Weight
506.200000
Exact Mass
506.053844
SMILES
CC(C)(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C13H11F17O/c1-5(2,31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,3-4H2,1-2H3
InChIKey
VDLOMMAXELCHDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
1
Rotatable bonds
9
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.22
TPSA
20.23

LogP / Solubility

WLOGP
6.55
MLOGP
5.8
XLogP3
6.7
Consensus LogP
6.35
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
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)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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