4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline

C14H11BrFN3O — CID 134950291

IUPAC4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline
SMILESCn1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21
InChIInChI=1S/C14H11BrFN3O/c1-19-12-6-10(15)14(4-8(12)7-18-19)20-13-3-2-9(17)5-11(13)16/h2-7H,17H2,1H3
InChIKeyRLPWLGUFKRFQGQ-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.85
Rot. Bonds2

About 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline

4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline (PubChem CID 134950291) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline
PubChem CID134950291
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline
SMILESCn1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21
InChIInChI=1S/C14H11BrFN3O/c1-19-12-6-10(15)14(4-8(12)7-18-19)20-13-3-2-9(17)5-11(13)16/h2-7H,17H2,1H3
InChIKeyRLPWLGUFKRFQGQ-UHFFFAOYSA-N
XLogP3.85
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.85
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-methylindazol-5-yl)oxy-3-fluoroaniline?
The IUPAC name of 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline (CID 134950291) is 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline.
What is the SMILES notation for 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline?
The canonical SMILES for 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline is Cn1ncc2cc(Oc3ccc(N)cc3F)c(Br)cc21.
What is the InChIKey of 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline?
The InChIKey is RLPWLGUFKRFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-19-12-6-10(15)14(4-8(12)7-18-19)20-13-3-2-9(17)5-11(13)16/h2-7H,17H2,1H3.
What are the key properties of 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline?
4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline has a molecular weight of 336.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1-methylindazol-5-yl)oxy-3-fluoroaniline is sourced from PubChem (CID 134950291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).