6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine

C20H23BrFN3O — CID 138734236

IUPAC6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H23BrFN3O/c1-23-10-4-2-3-5-11-26-15-7-9-16(18(22)13-15)20-17-8-6-14(21)12-19(17)24-25-20/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyWIJXMGAYMDJQEV-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.29
Rot. Bonds9

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

6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138734236) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138734236
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCNCCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H23BrFN3O/c1-23-10-4-2-3-5-11-26-15-7-9-16(18(22)13-15)20-17-8-6-14(21)12-19(17)24-25-20/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,24,25)
InChIKeyWIJXMGAYMDJQEV-UHFFFAOYSA-N
XLogP5.29
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.29
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 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138734236) is 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is CNCCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is WIJXMGAYMDJQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-23-10-4-2-3-5-11-26-15-7-9-16(18(22)13-15)20-17-8-6-14(21)12-19(17)24-25-20/h6-9,12-13,23H,2-5,10-11H2,1H3,(H,24,25).
What are the key properties of 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 420.33 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138734236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).