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CAS 118334-95-5 1,1,1-Trifluoro-2-iodo-propane molecular structure lightbox
CAS RN: 118334-95-5

1,1,1-Trifluoro-2-iodo-propane

  • Product code: SSC-018114
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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 118334-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

118334-95-5 / 1,1,1-trifluoro-2-iodopropane

1,1,1-TRIFLUORO-2-IODO-PROPANE | 1,1,1-trifluoro-2-iodopropane | MFCD00066336

Standard CAS: 118334-95-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118334-95-5
Multi CAS
No
Molecular Formula
C3H4F3I
Molecular Weight
223.960000
Exact Mass
223.930980
SMILES
CC(C(F)(F)F)I
InChI
InChI=1S/C3H4F3I/c1-2(7)3(4,5)6/h2H,1H3
InChIKey
HHCQMYDFYORZCQ-UHFFFAOYSA-N
Synonyms
1,1,1-TRIFLUORO-2-IODO-PROPANE 1,1,1-trifluoro-2-iodopropane MFCD00066336 SCHEMBL4241014 SCHEMBL27982034

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
3
Molar refractivity
29.54
TPSA
0.0000

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.9
Consensus LogP
2.45
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
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)
-2.4

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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