6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

C15H10Br2ClFO2 — CID 63433202

IUPAC6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(Br)c(C(Cl)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H10Br2ClFO2/c16-11-2-1-8(19)5-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyUIKGFGKFAYFWKG-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.45
Rot. Bonds2

About 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433202) has the molecular formula C15H10Br2ClFO2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63433202
Molecular FormulaC15H10Br2ClFO2
Molecular Weight436.50 g/mol
Exact Mass433.87
IUPAC Name6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESFc1ccc(Br)c(C(Cl)c2cc3c(cc2Br)OCCO3)c1
InChIInChI=1S/C15H10Br2ClFO2/c16-11-2-1-8(19)5-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2
InChIKeyUIKGFGKFAYFWKG-UHFFFAOYSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.45
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-[chloro-(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 81265650
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 55198333
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
2,3-dibromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]thiophene
CID 80534504
5-bromo-6-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 63447759
(2-bromo-5-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61099888

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (CID 63433202) is 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is Fc1ccc(Br)c(C(Cl)c2cc3c(cc2Br)OCCO3)c1.
What is the InChIKey of 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UIKGFGKFAYFWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClFO2/c16-11-2-1-8(19)5-9(11)15(18)10-6-13-14(7-12(10)17)21-4-3-20-13/h1-2,5-7,15H,3-4H2.
What are the key properties of 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 436.50 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).