2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane

C13H16BrFO2 — CID 65158223

IUPAC2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
SMILESCOc1ccc(C(Br)CC2CCCO2)c(F)c1
InChIInChI=1S/C13H16BrFO2/c1-16-9-4-5-11(13(15)8-9)12(14)7-10-3-2-6-17-10/h4-5,8,10,12H,2-3,6-7H2,1H3
InChIKeyRUXQWBQRKXDBLF-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane

2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane (PubChem CID 65158223) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane.

Molecular Properties

Compound Name2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
PubChem CID65158223
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
SMILESCOc1ccc(C(Br)CC2CCCO2)c(F)c1
InChIInChI=1S/C13H16BrFO2/c1-16-9-4-5-11(13(15)8-9)12(14)7-10-3-2-6-17-10/h4-5,8,10,12H,2-3,6-7H2,1H3
InChIKeyRUXQWBQRKXDBLF-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
[1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propyl]hydrazine
CID 105256870
1-(2-fluoro-4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 81304740
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156287
[1-(2-fluoro-4-methoxyphenyl)-3-(oxan-2-yl)propyl]hydrazine
CID 103397792
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 103396051
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]oxolane
CID 65157773
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
[1-(2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethyl]hydrazine
CID 105267581
2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
CID 61098086
1-[bromo(cyclohexyl)methyl]-2-fluoro-4-methoxybenzene
CID 63443330
1-[1-bromo-2-(4-fluorophenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 63443286

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane?
The IUPAC name of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane (CID 65158223) is 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane.
What is the SMILES notation for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane?
The canonical SMILES for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane is COc1ccc(C(Br)CC2CCCO2)c(F)c1.
What is the InChIKey of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane?
The InChIKey is RUXQWBQRKXDBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-16-9-4-5-11(13(15)8-9)12(14)7-10-3-2-6-17-10/h4-5,8,10,12H,2-3,6-7H2,1H3.
What are the key properties of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane?
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane has a molecular weight of 303.17 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane is sourced from PubChem (CID 65158223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).