5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran

C17H15Br2ClO — CID 107294499

IUPAC5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3ccc(Br)cc3Cl)cc21
InChIInChI=1S/C17H15Br2ClO/c1-17(2)9-21-15-6-3-10(7-13(15)17)16(19)12-5-4-11(18)8-14(12)20/h3-8,16H,9H2,1-2H3
InChIKeyFQOYKFHYBVHTMY-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.26
Rot. Bonds2

About 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran

5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294499) has the molecular formula C17H15Br2ClO and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294499
Molecular FormulaC17H15Br2ClO
Molecular Weight430.57 g/mol
Exact Mass427.92
IUPAC Name5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3ccc(Br)cc3Cl)cc21
InChIInChI=1S/C17H15Br2ClO/c1-17(2)9-21-15-6-3-10(7-13(15)17)16(19)12-5-4-11(18)8-14(12)20/h3-8,16H,9H2,1-2H3
InChIKeyFQOYKFHYBVHTMY-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63438944
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572
5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294466
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
(2,5-dichlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294050
(5-chlorofuran-2-yl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293504
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294499) is 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Br)c3ccc(Br)cc3Cl)cc21.
What is the InChIKey of 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is FQOYKFHYBVHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2ClO/c1-17(2)9-21-15-6-3-10(7-13(15)17)16(19)12-5-4-11(18)8-14(12)20/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 430.57 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).