3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol

C9H11BrFNO3 — CID 117449311

IUPAC3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(F)cc(Br)c1CCON
InChIInChI=1S/C9H11BrFNO3/c1-14-9-5(2-3-15-12)6(10)4-7(11)8(9)13/h4,13H,2-3,12H2,1H3
InChIKeyJLCZMGBQSQMFGS-UHFFFAOYSA-N
MW280.09 g/mol
LogP1.74
Rot. Bonds4

About 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol

3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol (PubChem CID 117449311) has the molecular formula C9H11BrFNO3 and a molecular weight of 280.09 g/mol. Its IUPAC name is 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol
PubChem CID117449311
Molecular FormulaC9H11BrFNO3
Molecular Weight280.09 g/mol
Exact Mass278.99
IUPAC Name3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(F)cc(Br)c1CCON
InChIInChI=1S/C9H11BrFNO3/c1-14-9-5(2-3-15-12)6(10)4-7(11)8(9)13/h4,13H,2-3,12H2,1H3
InChIKeyJLCZMGBQSQMFGS-UHFFFAOYSA-N
XLogP1.74
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminooxyethyl)-4-bromo-2-methoxyphenol
CID 117409388
O-[2-(2-bromo-3-fluoro-6-methoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117445533
3-(2-aminopropan-2-yl)-4-bromo-6-fluoro-2-methoxyphenol
CID 117445523
2-(2-aminooxyethyl)-5-chloro-6-methoxy-3-methylphenol
CID 117335463
6-(2-aminooxyethyl)-3-fluoro-2-methoxyphenol
CID 117289866
O-[2-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)ethyl]hydroxylamine
CID 117329917
O-[2-(3,5-difluoro-4-methoxyphenyl)ethyl]hydroxylamine
CID 117291293
3-[(E)-3-aminoprop-1-enyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117441578
2-(2-aminooxyethyl)-6-bromo-3,4-dimethylphenol
CID 117403959
2-(2-aminooxyethyl)-3-bromo-6-methoxy-4-methylphenol
CID 117441755
3-(6-bromo-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117492104
3-[1-(aminomethyl)cyclobutyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117489148

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol?
The IUPAC name of 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol (CID 117449311) is 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol.
What is the SMILES notation for 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol?
The canonical SMILES for 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol is COc1c(O)c(F)cc(Br)c1CCON.
What is the InChIKey of 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol?
The InChIKey is JLCZMGBQSQMFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO3/c1-14-9-5(2-3-15-12)6(10)4-7(11)8(9)13/h4,13H,2-3,12H2,1H3.
What are the key properties of 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol?
3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol has a molecular weight of 280.09 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminooxyethyl)-4-bromo-6-fluoro-2-methoxyphenol is sourced from PubChem (CID 117449311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).