6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H11BrF2O2 — CID 61096293

IUPAC6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(C(Br)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C15H11BrF2O2/c16-15(9-1-3-11(17)12(18)7-9)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyHEJIIDUQVZAZOC-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.22
Rot. Bonds2

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

6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61096293) has the molecular formula C15H11BrF2O2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61096293
Molecular FormulaC15H11BrF2O2
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(C(Br)c2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C15H11BrF2O2/c16-15(9-1-3-11(17)12(18)7-9)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyHEJIIDUQVZAZOC-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 54.22
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-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
6-[bromo(thiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097900
6-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dihydro-1,4-benzodioxine
CID 103310700
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438352
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
7-[bromo-(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437501
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 61096293) is 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1ccc(C(Br)c2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HEJIIDUQVZAZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O2/c16-15(9-1-3-11(17)12(18)7-9)10-2-4-13-14(8-10)20-6-5-19-13/h1-4,7-8,15H,5-6H2.
What are the key properties of 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 341.15 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61096293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).