4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline

C16H15BrFN3O — CID 150550833

IUPAC4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline
SMILESCC(C)n1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21
InChIInChI=1S/C16H15BrFN3O/c1-9(2)21-14-7-12(17)16(5-10(14)8-20-21)22-15-4-3-11(19)6-13(15)18/h3-9H,19H2,1-2H3
InChIKeyIHVNNQUXAURDGC-UHFFFAOYSA-N
MW364.22 g/mol
LogP4.89
Rot. Bonds3

About 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline

4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline (PubChem CID 150550833) has the molecular formula C16H15BrFN3O and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline
PubChem CID150550833
Molecular FormulaC16H15BrFN3O
Molecular Weight364.22 g/mol
Exact Mass363.04
IUPAC Name4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline
SMILESCC(C)n1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21
InChIInChI=1S/C16H15BrFN3O/c1-9(2)21-14-7-12(17)16(5-10(14)8-20-21)22-15-4-3-11(19)6-13(15)18/h3-9H,19H2,1-2H3
InChIKeyIHVNNQUXAURDGC-UHFFFAOYSA-N
XLogP4.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline?
The IUPAC name of 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline (CID 150550833) is 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline.
What is the SMILES notation for 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline?
The canonical SMILES for 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline is CC(C)n1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21.
What is the InChIKey of 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline?
The InChIKey is IHVNNQUXAURDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O/c1-9(2)21-14-7-12(17)16(5-10(14)8-20-21)22-15-4-3-11(19)6-13(15)18/h3-9H,19H2,1-2H3.
What are the key properties of 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline?
4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline has a molecular weight of 364.22 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-propan-2-ylindazol-5-yl)oxy-3-fluoroaniline is sourced from PubChem (CID 150550833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).