6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole

C17H14BrF3N2O — CID 67417764

IUPAC6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole
SMILESCC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21
InChIInChI=1S/C17H14BrF3N2O/c1-17(2,21)9-23-14-7-12(18)16(5-10(14)8-22-23)24-15-4-3-11(19)6-13(15)20/h3-8H,9H2,1-2H3
InChIKeyJGOVQEORPMRCIQ-UHFFFAOYSA-N
MW399.21 g/mol
LogP5.62
Rot. Bonds4

About 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole

6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole (PubChem CID 67417764) has the molecular formula C17H14BrF3N2O and a molecular weight of 399.21 g/mol. Its IUPAC name is 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole.

Molecular Properties

Compound Name6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole
PubChem CID67417764
Molecular FormulaC17H14BrF3N2O
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole
SMILESCC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21
InChIInChI=1S/C17H14BrF3N2O/c1-17(2,21)9-23-14-7-12(18)16(5-10(14)8-22-23)24-15-4-3-11(19)6-13(15)20/h3-8H,9H2,1-2H3
InChIKeyJGOVQEORPMRCIQ-UHFFFAOYSA-N
XLogP5.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.21
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole?
The IUPAC name of 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole (CID 67417764) is 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole.
What is the SMILES notation for 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole?
The canonical SMILES for 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole is CC(C)(F)Cn1ncc2cc(Oc3ccc(F)cc3F)c(Br)cc21.
What is the InChIKey of 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole?
The InChIKey is JGOVQEORPMRCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O/c1-17(2,21)9-23-14-7-12(18)16(5-10(14)8-22-23)24-15-4-3-11(19)6-13(15)20/h3-8H,9H2,1-2H3.
What are the key properties of 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole?
6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole has a molecular weight of 399.21 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(2,4-difluorophenoxy)-1-(2-fluoro-2-methylpropyl)indazole is sourced from PubChem (CID 67417764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).