3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H13Br2FO2 — CID 103396536

IUPAC3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c(Br)cc1C(Br)C1COc2ccccc21
InChIInChI=1S/C16H13Br2FO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3
InChIKeyAAYRDIRKLIMUGP-UHFFFAOYSA-N
MW416.08 g/mol
LogP5.21
Rot. Bonds3

About 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran

3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 103396536) has the molecular formula C16H13Br2FO2 and a molecular weight of 416.08 g/mol. Its IUPAC name is 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID103396536
Molecular FormulaC16H13Br2FO2
Molecular Weight416.08 g/mol
Exact Mass413.93
IUPAC Name3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c(Br)cc1C(Br)C1COc2ccccc21
InChIInChI=1S/C16H13Br2FO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3
InChIKeyAAYRDIRKLIMUGP-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.08
LogP ≤ 55.21
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

3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 103396318
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
CID 103396456
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 103396537
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725
(2,5-dibromo-4-methylphenyl)-(2,3-dihydro-1-benzofuran-3-yl)methanol
CID 81473974
1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
4-[bromo-(2,4-difluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710116
1-bromo-5-[bromo-(1-phenylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396581
1-bromo-5-[bromo-(3-bromophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396388
1-(2,3-dihydro-1-benzofuran-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 104794252

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 103396536) is 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is COc1cc(F)c(Br)cc1C(Br)C1COc2ccccc21.
What is the InChIKey of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is AAYRDIRKLIMUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2FO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3.
What are the key properties of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 416.08 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 103396536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).