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

C16H13Br2FO2 — CID 63441604

IUPAC6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1F
InChIInChI=1S/C16H13Br2FO2/c1-9-2-3-10(6-13(9)19)16(18)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyDHCFGVCRRQNPCC-UHFFFAOYSA-N
MW416.08 g/mol
LogP5.15
Rot. Bonds2

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

6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63441604) has the molecular formula C16H13Br2FO2 and a molecular weight of 416.08 g/mol. Its IUPAC name is 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63441604
Molecular FormulaC16H13Br2FO2
Molecular Weight416.08 g/mol
Exact Mass413.93
IUPAC Name6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1F
InChIInChI=1S/C16H13Br2FO2/c1-9-2-3-10(6-13(9)19)16(18)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3
InChIKeyDHCFGVCRRQNPCC-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.08
LogP ≤ 55.15
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

CID 5063692
CID 5063692
CID 11760338
CID 11760338
CID 10686142
CID 10686142
CID 162656837
CID 162656837
CID 12464527
CID 12464527
CID 12464549
CID 12464549
CID 44323019
CID 44323019
CID 49797968
CID 49797968
CID 49797969
CID 49797969
CID 70681110
CID 70681110
CID 12062736
CID 12062736
CID 285853
CID 285853

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63441604) is 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(C(Br)c2cc3c(cc2Br)OCCO3)cc1F.
What is the InChIKey of 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DHCFGVCRRQNPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO2/c1-9-2-3-10(6-13(9)19)16(18)11-7-14-15(8-12(11)17)21-5-4-20-14/h2-3,6-8,16H,4-5H2,1H3.
What are the key properties of 6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 416.08 g/mol, XLogP of 5.15, 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-(3-fluoro-4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63441604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).