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

C15H11BrF2O2 — CID 61097695

IUPAC6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(F)c(C(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H11BrF2O2/c16-15(11-8-10(17)2-3-12(11)18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyDXVUBTAQLOWNOW-UHFFFAOYSA-N
MW341.15 g/mol
LogP4.22
Rot. Bonds2

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

6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 61097695) has the molecular formula C15H11BrF2O2 and a molecular weight of 341.15 g/mol. Its IUPAC name is 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID61097695
Molecular FormulaC15H11BrF2O2
Molecular Weight341.15 g/mol
Exact Mass339.99
IUPAC Name6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(F)c(C(Br)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H11BrF2O2/c16-15(11-8-10(17)2-3-12(11)18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2
InChIKeyDXVUBTAQLOWNOW-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-(5-fluoro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438352
(2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61101642
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931
6-bromo-7-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441557
6-[(5-bromo-2-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433568
6-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438899
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639
7-[bromo-(2,4-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437448
6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
[(2,4-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105216684

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 61097695) is 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1ccc(F)c(C(Br)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DXVUBTAQLOWNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O2/c16-15(11-8-10(17)2-3-12(11)18)9-1-4-13-14(7-9)20-6-5-19-13/h1-4,7-8,15H,5-6H2.
What are the key properties of 6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(2,5-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-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 61097695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).