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CAS 14526-22-8 IRON(III) TRIFLUOROACETYLACETONATE molecular structure lightbox
CAS RN: 14526-22-8

IRON(III) TRIFLUOROACETYLACETONATE

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  • Product code: starshine_CAS14526-22-8
  • Purity/Analytical Methods: >99.0%
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14526-22-8 / iron(3+);tris((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)

Standard CAS: 14526-22-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14526-22-8
Multi CAS
No
Molecular Formula
C15H12F9FeO6
Molecular Weight
515.080000
Exact Mass
514.983952
SMILES
CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.[Fe+3]
InChI
InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/q;;;+3/p-3/b3*4-2-;
InChIKey
DYSQBHKDTAZKQW-DJFUMVPSSA-K

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
74.46
TPSA
120.39

LogP / Solubility

WLOGP
1.14
MLOGP
1.04
XLogP3
1.14
Consensus LogP
1.11
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05

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
2.5

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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