2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine

C16H15BrFN3O — CID 138734209

IUPAC2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C16H15BrFN3O/c1-19-6-7-22-11-3-5-12(14(18)9-11)16-13-4-2-10(17)8-15(13)20-21-16/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyVOJALEAEJQNHQO-UHFFFAOYSA-N
MW364.22 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine

2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine (PubChem CID 138734209) has the molecular formula C16H15BrFN3O and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine
PubChem CID138734209
Molecular FormulaC16H15BrFN3O
Molecular Weight364.22 g/mol
Exact Mass363.04
IUPAC Name2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C16H15BrFN3O/c1-19-6-7-22-11-3-5-12(14(18)9-11)16-13-4-2-10(17)8-15(13)20-21-16/h2-5,8-9,19H,6-7H2,1H3,(H,20,21)
InChIKeyVOJALEAEJQNHQO-UHFFFAOYSA-N
XLogP3.73
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine?
The IUPAC name of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine (CID 138734209) is 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine?
The canonical SMILES for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine is CNCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine?
The InChIKey is VOJALEAEJQNHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O/c1-19-6-7-22-11-3-5-12(14(18)9-11)16-13-4-2-10(17)8-15(13)20-21-16/h2-5,8-9,19H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine?
2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine has a molecular weight of 364.22 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylethanamine is sourced from PubChem (CID 138734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).