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CAS 105391-43-3 1H-Indazole, 6-(trifluoromethoxy)- molecular structure lightbox
CAS RN: 105391-43-3

1H-Indazole, 6-(trifluoromethoxy)-

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  • Product code: starshine_CAS105391-43-3
  • Purity/Analytical Methods: >99.0%
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105391-43-3 / 6-(trifluoromethoxy)-1H-indazole

6-(TRIFLUOROMETHOXY)-1H-INDAZOLE | DTXSID60547421 | RefChem:306959

Standard CAS: 105391-43-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
105391-43-3
Multi CAS
No
Molecular Formula
C8H5F3N2O
Molecular Weight
202.130000
Exact Mass
202.035397
SMILES
C1=CC2=C(C=C1OC(F)(F)F)NN=C2
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)14-6-2-1-5-4-12-13-7(5)3-6/h1-4H,(H,12,13)
InChIKey
YXUMGPCNHDVHBV-UHFFFAOYSA-N
Synonyms
6-(TRIFLUOROMETHOXY)-1H-INDAZOLE DTXSID60547421 RefChem:306959 DTXCID40498205 823-003-6

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.78
TPSA
37.91

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
3.4
Consensus LogP
2.68
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
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
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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