6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H14BrFO2 — CID 63438352

IUPAC6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)cc1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrFO2/c1-10-2-4-12(18)9-13(10)16(17)11-3-5-14-15(8-11)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyOTCMMBQLZGXFNN-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.39
Rot. Bonds2

About 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63438352) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63438352
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(F)cc1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H14BrFO2/c1-10-2-4-12(18)9-13(10)16(17)11-3-5-14-15(8-11)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyOTCMMBQLZGXFNN-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.39
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

6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
1,3-benzodioxol-5-yl-(5-fluoro-2-methylphenyl)methanol
CID 63895819
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63438997
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051021
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372772
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438899
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63438352) is 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(F)cc1C(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is OTCMMBQLZGXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-10-2-4-12(18)9-13(10)16(17)11-3-5-14-15(8-11)20-7-6-19-14/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 337.19 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63438352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).