4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole

C14H14BrF3N2O — CID 178018729

IUPAC4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
SMILESCc1c(C(F)(F)F)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C14H14BrF3N2O/c1-8-10(14(16,17)18)6-11-9(13(8)15)7-19-20(11)12-4-2-3-5-21-12/h6-7,12H,2-5H2,1H3
InChIKeyAUMSPIUNAWPUDK-UHFFFAOYSA-N
MW363.18 g/mol
LogP4.83
Rot. Bonds1

About 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole

4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole (PubChem CID 178018729) has the molecular formula C14H14BrF3N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole.

Molecular Properties

Compound Name4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
PubChem CID178018729
Molecular FormulaC14H14BrF3N2O
Molecular Weight363.18 g/mol
Exact Mass362.02
IUPAC Name4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
SMILESCc1c(C(F)(F)F)cc2c(cnn2C2CCCCO2)c1Br
InChIInChI=1S/C14H14BrF3N2O/c1-8-10(14(16,17)18)6-11-9(13(8)15)7-19-20(11)12-4-2-3-5-21-12/h6-7,12H,2-5H2,1H3
InChIKeyAUMSPIUNAWPUDK-UHFFFAOYSA-N
XLogP4.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-7-fluoro-6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazole
CID 172594891
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
4-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 171567948
4-bromo-6,6-difluoro-5-methyl-1-(oxan-2-yl)-5,7-dihydrocyclopenta[f]indazole
CID 171567923
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
CID 171613555
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]ethoxy-tert-butyl-dimethylsilane
CID 171613353
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid
CID 171568226
2-[4-bromo-6-fluoro-1-(oxan-2-yl)indazol-5-yl]butan-1-ol;ethanol
CID 171613697

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The IUPAC name of 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole (CID 178018729) is 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole.
What is the SMILES notation for 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The canonical SMILES for 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole is Cc1c(C(F)(F)F)cc2c(cnn2C2CCCCO2)c1Br.
What is the InChIKey of 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
The InChIKey is AUMSPIUNAWPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O/c1-8-10(14(16,17)18)6-11-9(13(8)15)7-19-20(11)12-4-2-3-5-21-12/h6-7,12H,2-5H2,1H3.
What are the key properties of 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole?
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole has a molecular weight of 363.18 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole is sourced from PubChem (CID 178018729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).