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CAS 540-87-4 1,1,1-TRIFLUORO-3-IODOBUTANE molecular structure lightbox
CAS RN: 540-87-4

1,1,1-TRIFLUORO-3-IODOBUTANE

  • Product code: SSC-161498
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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: 1g
  • 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 540-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

540-87-4 / 1,1,1-trifluoro-3-iodobutane

Standard CAS: 540-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
540-87-4
Multi CAS
Yes
Molecular Formula
C4F3H6I
Molecular Weight
237.990000
Exact Mass
237.946630
InChI
InChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3
InChIKey
SYXQWKHNRKDCIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.15
TPSA
0.0000

LogP / Solubility

WLOGP
2.76
MLOGP
2.44
XLogP3
3.2
Consensus LogP
2.8
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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