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CAS 1513-88-8 1,1,1,2,2,3,3-HEPTAFLUORO-5-IODOPENTANE molecular structure lightbox
CAS RN: 1513-88-8

1,1,1,2,2,3,3-HEPTAFLUORO-5-IODOPENTANE

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  • Product code: starshine_CAS1513-88-8
  • Purity/Analytical Methods: >99.0%
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1513-88-8 / 1,1,1,2,2,3,3-heptafluoro-5-iodopentane

Standard CAS: 1513-88-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1513-88-8
Multi CAS
No
Molecular Formula
C5H4F7I
Molecular Weight
323.980000
Exact Mass
323.924590
SMILES
C(CI)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C5H4F7I/c6-3(7,1-2-13)4(8,9)5(10,11)12/h1-2H2
InChIKey
TZNRRNKRZXHADL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
39.45
TPSA
0.0000

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
4.1
Consensus LogP
3.65
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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