6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H10Br3FO2 — CID 63441639

IUPAC6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(C(Br)c2cc3c(cc2Br)OCCO3)ccc1Br
InChIInChI=1S/C15H10Br3FO2/c16-10-2-1-8(5-12(10)19)15(18)9-6-13-14(7-11(9)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyIORYKUWIMYYLCX-UHFFFAOYSA-N
MW480.95 g/mol
LogP5.61
Rot. Bonds2

About 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63441639) has the molecular formula C15H10Br3FO2 and a molecular weight of 480.95 g/mol. Its IUPAC name is 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63441639
Molecular FormulaC15H10Br3FO2
Molecular Weight480.95 g/mol
Exact Mass477.82
IUPAC Name6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(C(Br)c2cc3c(cc2Br)OCCO3)ccc1Br
InChIInChI=1S/C15H10Br3FO2/c16-10-2-1-8(5-12(10)19)15(18)9-6-13-14(7-11(9)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyIORYKUWIMYYLCX-UHFFFAOYSA-N
XLogP5.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.61
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-7-[bromo-(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441147
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
6-[bromo-(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61097695
1-bromo-2-fluoro-4-(1,2,2-trifluoroethyl)benzene
CID 166687880
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromo-2-fluorophenyl)methanol
CID 61080809
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63441639) is 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Fc1cc(C(Br)c2cc3c(cc2Br)OCCO3)ccc1Br.
What is the InChIKey of 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is IORYKUWIMYYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br3FO2/c16-10-2-1-8(5-12(10)19)15(18)9-6-13-14(7-11(9)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2.
What are the key properties of 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 480.95 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63441639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).