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

C18H19BrFN3O — CID 138734159

IUPAC3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C18H19BrFN3O/c1-21-8-3-9-24-13-5-7-14(16(20)11-13)18-15-6-4-12(19)10-17(15)23(2)22-18/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyVKZFMZNBXLKDBR-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.13
Rot. Bonds6

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

3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine (PubChem CID 138734159) has the molecular formula C18H19BrFN3O and a molecular weight of 392.27 g/mol. Its IUPAC name is 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine
PubChem CID138734159
Molecular FormulaC18H19BrFN3O
Molecular Weight392.27 g/mol
Exact Mass391.07
IUPAC Name3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C18H19BrFN3O/c1-21-8-3-9-24-13-5-7-14(16(20)11-13)18-15-6-4-12(19)10-17(15)23(2)22-18/h4-7,10-11,21H,3,8-9H2,1-2H3
InChIKeyVKZFMZNBXLKDBR-UHFFFAOYSA-N
XLogP4.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.13
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 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine (CID 138734159) is 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine?
The InChIKey is VKZFMZNBXLKDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O/c1-21-8-3-9-24-13-5-7-14(16(20)11-13)18-15-6-4-12(19)10-17(15)23(2)22-18/h4-7,10-11,21H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine?
3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine has a molecular weight of 392.27 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 138734159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).