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CAS 81340-56-9 3-(trifluoromethyl)-3-(3-iodophenyl)diazirine molecular structure lightbox
CAS RN: 81340-56-9

3-(trifluoromethyl)-3-(3-iodophenyl)diazirine

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  • Product code: starshine_CAS81340-56-9
  • Purity/Analytical Methods: >99.0%
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81340-56-9 / 3-(3-iodophenyl)-3-(trifluoromethyl)diazirine

Standard CAS: 81340-56-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81340-56-9
Multi CAS
Yes
Molecular Formula
C8F3H4In2
Molecular Weight
312.030000
Exact Mass
311.937130
InChI
InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4H
InChIKey
GWDYFACLJZJKIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.75
TPSA
24.72

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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