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

C12H15BrFNO2 — CID 116736435

IUPAC4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
SMILESNc1cc(F)c(Br)cc1OCC1CCCCO1
InChIInChI=1S/C12H15BrFNO2/c13-9-5-12(11(15)6-10(9)14)17-7-8-3-1-2-4-16-8/h5-6,8H,1-4,7,15H2
InChIKeyROYYARNNAOMQNY-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.12
Rot. Bonds3

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

4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline (PubChem CID 116736435) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
PubChem CID116736435
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Name4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
SMILESNc1cc(F)c(Br)cc1OCC1CCCCO1
InChIInChI=1S/C12H15BrFNO2/c13-9-5-12(11(15)6-10(9)14)17-7-8-3-1-2-4-16-8/h5-6,8H,1-4,7,15H2
InChIKeyROYYARNNAOMQNY-UHFFFAOYSA-N
XLogP3.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.12
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-(oxolan-2-ylmethoxy)aniline
CID 116736428
5-bromo-4-fluoro-2-(oxolan-2-ylmethoxy)aniline
CID 66111356
4-ethoxy-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 55216471
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
5-bromo-4-fluoro-2-[3-(oxolan-2-yl)propoxy]aniline
CID 103482872
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
(2S)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxymethyl]oxane;hydrochloride
CID 161179637
[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine
CID 113222838
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline (CID 116736435) is 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline is Nc1cc(F)c(Br)cc1OCC1CCCCO1.
What is the InChIKey of 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
The InChIKey is ROYYARNNAOMQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c13-9-5-12(11(15)6-10(9)14)17-7-8-3-1-2-4-16-8/h5-6,8H,1-4,7,15H2.
What are the key properties of 4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline?
4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline has a molecular weight of 304.16 g/mol, XLogP of 3.12, 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-(oxan-2-ylmethoxy)aniline is sourced from PubChem (CID 116736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).