5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine

C19H21BrFN3O — CID 138734201

IUPAC5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine
SMILESCNCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C19H21BrFN3O/c1-22-9-3-2-4-10-25-14-6-8-15(17(21)12-14)19-16-7-5-13(20)11-18(16)23-24-19/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyHBBFVJIFPIJNNF-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.90
Rot. Bonds8

About 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine

5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine (PubChem CID 138734201) has the molecular formula C19H21BrFN3O and a molecular weight of 406.30 g/mol. Its IUPAC name is 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine
PubChem CID138734201
Molecular FormulaC19H21BrFN3O
Molecular Weight406.30 g/mol
Exact Mass405.09
IUPAC Name5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine
SMILESCNCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C19H21BrFN3O/c1-22-9-3-2-4-10-25-14-6-8-15(17(21)12-14)19-16-7-5-13(20)11-18(16)23-24-19/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyHBBFVJIFPIJNNF-UHFFFAOYSA-N
XLogP4.90
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.90
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 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine?
The IUPAC name of 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine (CID 138734201) is 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine.
What is the SMILES notation for 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine?
The canonical SMILES for 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine is CNCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine?
The InChIKey is HBBFVJIFPIJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O/c1-22-9-3-2-4-10-25-14-6-8-15(17(21)12-14)19-16-7-5-13(20)11-18(16)23-24-19/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,23,24).
What are the key properties of 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine?
5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine has a molecular weight of 406.30 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]-N-methylpentan-1-amine is sourced from PubChem (CID 138734201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).