5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline

C13H17BrFNO2 — CID 103482872

IUPAC5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
SMILESNc1cc(Br)c(F)cc1OCCCC1CCCO1
InChIInChI=1S/C13H17BrFNO2/c14-10-7-12(16)13(8-11(10)15)18-6-2-4-9-3-1-5-17-9/h7-9H,1-6,16H2
InChIKeyUAMIRDJTZVWUFN-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.51
Rot. Bonds5

About 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline

5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline (PubChem CID 103482872) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline.

Molecular Properties

Compound Name5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
PubChem CID103482872
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
SMILESNc1cc(Br)c(F)cc1OCCCC1CCCO1
InChIInChI=1S/C13H17BrFNO2/c14-10-7-12(16)13(8-11(10)15)18-6-2-4-9-3-1-5-17-9/h7-9H,1-6,16H2
InChIKeyUAMIRDJTZVWUFN-UHFFFAOYSA-N
XLogP3.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 116736428
4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 116736435
2-[3-(2-bromo-4-fluorophenoxy)propyl]oxolane
CID 65161375
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
[5-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 107694623
5-bromo-4-fluoro-2-nonoxyaniline
CID 103482858
5-bromo-4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propoxy]aniline
CID 103482862
3-bromo-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 81499922
3-fluoro-2-[2-(oxolan-2-yl)ethoxy]aniline
CID 104831301
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65158672
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline?
The IUPAC name of 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline (CID 103482872) is 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline.
What is the SMILES notation for 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline?
The canonical SMILES for 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline is Nc1cc(Br)c(F)cc1OCCCC1CCCO1.
What is the InChIKey of 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline?
The InChIKey is UAMIRDJTZVWUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c14-10-7-12(16)13(8-11(10)15)18-6-2-4-9-3-1-5-17-9/h7-9H,1-6,16H2.
What are the key properties of 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline?
5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline has a molecular weight of 318.19 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline is sourced from PubChem (CID 103482872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).