6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine

C20H23BrFN3O — CID 138734219

IUPAC6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine
SMILESCn1nc(-c2ccc(OCCCCCCN)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H23BrFN3O/c1-25-19-12-14(21)6-8-17(19)20(24-25)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-23/h6-9,12-13H,2-5,10-11,23H2,1H3
InChIKeyFWRDIRYHCHKLKB-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.04
Rot. Bonds8

About 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine

6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine (PubChem CID 138734219) has the molecular formula C20H23BrFN3O and a molecular weight of 420.33 g/mol. Its IUPAC name is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine
PubChem CID138734219
Molecular FormulaC20H23BrFN3O
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine
SMILESCn1nc(-c2ccc(OCCCCCCN)cc2F)c2ccc(Br)cc21
InChIInChI=1S/C20H23BrFN3O/c1-25-19-12-14(21)6-8-17(19)20(24-25)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-23/h6-9,12-13H,2-5,10-11,23H2,1H3
InChIKeyFWRDIRYHCHKLKB-UHFFFAOYSA-N
XLogP5.04
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine?
The IUPAC name of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine (CID 138734219) is 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine.
What is the SMILES notation for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine?
The canonical SMILES for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine is Cn1nc(-c2ccc(OCCCCCCN)cc2F)c2ccc(Br)cc21.
What is the InChIKey of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine?
The InChIKey is FWRDIRYHCHKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN3O/c1-25-19-12-14(21)6-8-17(19)20(24-25)16-9-7-15(13-18(16)22)26-11-5-3-2-4-10-23/h6-9,12-13H,2-5,10-11,23H2,1H3.
What are the key properties of 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine?
6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine has a molecular weight of 420.33 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]hexan-1-amine is sourced from PubChem (CID 138734219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).