4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline

C13H17BrFNO2 — CID 116736563

IUPAC4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline
SMILESCC1CC(Oc2cc(Br)c(F)cc2N)CC(C)O1
InChIInChI=1S/C13H17BrFNO2/c1-7-3-9(4-8(2)17-7)18-13-5-10(14)11(15)6-12(13)16/h5-9H,3-4,16H2,1-2H3
InChIKeyFNJQXUAQGVVGKB-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.51
Rot. Bonds2

About 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline

4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline (PubChem CID 116736563) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline
PubChem CID116736563
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline
SMILESCC1CC(Oc2cc(Br)c(F)cc2N)CC(C)O1
InChIInChI=1S/C13H17BrFNO2/c1-7-3-9(4-8(2)17-7)18-13-5-10(14)11(15)6-12(13)16/h5-9H,3-4,16H2,1-2H3
InChIKeyFNJQXUAQGVVGKB-UHFFFAOYSA-N
XLogP3.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline (CID 116736563) is 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline is CC1CC(Oc2cc(Br)c(F)cc2N)CC(C)O1.
What is the InChIKey of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline?
The InChIKey is FNJQXUAQGVVGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-7-3-9(4-8(2)17-7)18-13-5-10(14)11(15)6-12(13)16/h5-9H,3-4,16H2,1-2H3.
What are the key properties of 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline?
4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline has a molecular weight of 318.19 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline is sourced from PubChem (CID 116736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).