4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline

C11H13BrFNO2 — CID 116736428

IUPAC4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
SMILESNc1cc(F)c(Br)cc1OCC1CCCO1
InChIInChI=1S/C11H13BrFNO2/c12-8-4-11(10(14)5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6,14H2
InChIKeyARNUBZIREBERGC-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.73
Rot. Bonds3

About 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline

4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline (PubChem CID 116736428) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
PubChem CID116736428
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline
SMILESNc1cc(F)c(Br)cc1OCC1CCCO1
InChIInChI=1S/C11H13BrFNO2/c12-8-4-11(10(14)5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6,14H2
InChIKeyARNUBZIREBERGC-UHFFFAOYSA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 116736435
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
CID 103482872
4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 55216471
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
4-amino-3-(oxolan-2-ylmethoxy)benzonitrile
CID 104712496
2-[(3-bromo-5-fluorophenoxy)methyl]oxolane
CID 81331452
5-bromo-2-(oxolan-2-ylmethoxy)pyridin-3-amine
CID 61228294

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline (CID 116736428) is 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline is Nc1cc(F)c(Br)cc1OCC1CCCO1.
What is the InChIKey of 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline?
The InChIKey is ARNUBZIREBERGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c12-8-4-11(10(14)5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6,14H2.
What are the key properties of 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline?
4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline has a molecular weight of 290.13 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 116736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).