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

C22H27BrFN3O — CID 138734170

IUPAC1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCCCCCC(NC)Oc1ccc(-c2nn(CC)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H27BrFN3O/c1-4-6-7-8-21(25-3)28-16-10-12-17(19(24)14-16)22-18-11-9-15(23)13-20(18)27(5-2)26-22/h9-14,21,25H,4-8H2,1-3H3
InChIKeyVAAMOPLLKAMKMN-UHFFFAOYSA-N
MW448.38 g/mol
LogP6.13
Rot. Bonds9

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

1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (PubChem CID 138734170) has the molecular formula C22H27BrFN3O and a molecular weight of 448.38 g/mol. Its IUPAC name is 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.

Molecular Properties

Compound Name1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
PubChem CID138734170
Molecular FormulaC22H27BrFN3O
Molecular Weight448.38 g/mol
Exact Mass447.13
IUPAC Name1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine
SMILESCCCCCC(NC)Oc1ccc(-c2nn(CC)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H27BrFN3O/c1-4-6-7-8-21(25-3)28-16-10-12-17(19(24)14-16)22-18-11-9-15(23)13-20(18)27(5-2)26-22/h9-14,21,25H,4-8H2,1-3H3
InChIKeyVAAMOPLLKAMKMN-UHFFFAOYSA-N
XLogP6.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.38
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The IUPAC name of 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine (CID 138734170) is 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine.
What is the SMILES notation for 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The canonical SMILES for 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is CCCCCC(NC)Oc1ccc(-c2nn(CC)c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
The InChIKey is VAAMOPLLKAMKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O/c1-4-6-7-8-21(25-3)28-16-10-12-17(19(24)14-16)22-18-11-9-15(23)13-20(18)27(5-2)26-22/h9-14,21,25H,4-8H2,1-3H3.
What are the key properties of 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine?
1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine has a molecular weight of 448.38 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromo-1-ethylindazol-3-yl)-3-fluorophenoxy]-N-methylhexan-1-amine is sourced from PubChem (CID 138734170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).