6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole

C15H9BrF4N2O — CID 163234723

IUPAC6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole
SMILESCOc1cc(-c2n[nH]c3cc(Br)ccc23)cc(C(F)(F)F)c1F
InChIInChI=1S/C15H9BrF4N2O/c1-23-12-5-7(4-10(13(12)17)15(18,19)20)14-9-3-2-8(16)6-11(9)21-22-14/h2-6H,1H3,(H,21,22)
InChIKeyVQPFVNOURINABH-UHFFFAOYSA-N
MW389.15 g/mol
LogP5.16
Rot. Bonds2

About 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole

6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole (PubChem CID 163234723) has the molecular formula C15H9BrF4N2O and a molecular weight of 389.15 g/mol. Its IUPAC name is 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole.

Molecular Properties

Compound Name6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole
PubChem CID163234723
Molecular FormulaC15H9BrF4N2O
Molecular Weight389.15 g/mol
Exact Mass387.98
IUPAC Name6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole
SMILESCOc1cc(-c2n[nH]c3cc(Br)ccc23)cc(C(F)(F)F)c1F
InChIInChI=1S/C15H9BrF4N2O/c1-23-12-5-7(4-10(13(12)17)15(18,19)20)14-9-3-2-8(16)6-11(9)21-22-14/h2-6H,1H3,(H,21,22)
InChIKeyVQPFVNOURINABH-UHFFFAOYSA-N
XLogP5.16
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.15
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole?
The IUPAC name of 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole (CID 163234723) is 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole.
What is the SMILES notation for 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole?
The canonical SMILES for 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole is COc1cc(-c2n[nH]c3cc(Br)ccc23)cc(C(F)(F)F)c1F.
What is the InChIKey of 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole?
The InChIKey is VQPFVNOURINABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF4N2O/c1-23-12-5-7(4-10(13(12)17)15(18,19)20)14-9-3-2-8(16)6-11(9)21-22-14/h2-6H,1H3,(H,21,22).
What are the key properties of 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole?
6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole has a molecular weight of 389.15 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-fluoro-3-methoxy-5-(trifluoromethyl)phenyl]-1H-indazole is sourced from PubChem (CID 163234723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).