1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine

C13H12F3N3O — CID 171644919

IUPAC1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine
SMILES[H]/N=C(\C=C)COc1cc2[nH]ncc2cc1CC(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-2-10(17)7-20-12-4-11-9(6-18-19-11)3-8(12)5-13(14,15)16/h2-4,6,17H,1,5,7H2,(H,18,19)/b17-10+
InChIKeyZMBLUCUBVLHLOK-LICLKQGHSA-N
MW283.25 g/mol
LogP3.25
Rot. Bonds5

About 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine

1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine (PubChem CID 171644919) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine.

Molecular Properties

Compound Name1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine
PubChem CID171644919
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine
SMILES[H]/N=C(\C=C)COc1cc2[nH]ncc2cc1CC(F)(F)F
InChIInChI=1S/C13H12F3N3O/c1-2-10(17)7-20-12-4-11-9(6-18-19-11)3-8(12)5-13(14,15)16/h2-4,6,17H,1,5,7H2,(H,18,19)/b17-10+
InChIKeyZMBLUCUBVLHLOK-LICLKQGHSA-N
XLogP3.25
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[5-fluoro-4-methoxy-2-(2,2,2-trifluoroethyl)phenyl]-1H-indazole
CID 141354844
(6-fluoro-1H-indazol-5-yl)methanol
CID 76846377
(6-methoxy-1H-indazol-5-yl)methanamine
CID 117109494
6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine
CID 86707162
5,6-diethyl-1H-indazole
CID 123175477
6-chloro-5-(fluoromethyl)-1H-indazole
CID 177150099
3-[[5-(trifluoromethyl)-1H-indazol-6-yl]oxymethyl]-1,2-oxazole
CID 171644760
N-[[6-(4-fluorophenyl)-4-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 168965218
(5-ethyl-1H-indazol-6-yl)boronic acid
CID 175075501
5-fluoro-6-propyl-1H-indazole
CID 91027618
[2-(1H-indazol-6-yloxy)acetyl] 2,2,2-trifluoroacetate
CID 175078594
5-chloro-6-(difluoromethoxy)-1H-indazole
CID 171662371

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine?
The IUPAC name of 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine (CID 171644919) is 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine.
What is the SMILES notation for 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine?
The canonical SMILES for 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine is [H]/N=C(\C=C)COc1cc2[nH]ncc2cc1CC(F)(F)F.
What is the InChIKey of 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine?
The InChIKey is ZMBLUCUBVLHLOK-LICLKQGHSA-N. The full InChI is InChI=1S/C13H12F3N3O/c1-2-10(17)7-20-12-4-11-9(6-18-19-11)3-8(12)5-13(14,15)16/h2-4,6,17H,1,5,7H2,(H,18,19)/b17-10+.
What are the key properties of 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine?
1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine has a molecular weight of 283.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,2,2-trifluoroethyl)-1H-indazol-6-yl]oxy]but-3-en-2-imine is sourced from PubChem (CID 171644919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).