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

C17H15BrCl2O — CID 107959246

IUPAC5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3cc(Cl)cc(Br)c3)cc21
InChIInChI=1S/C17H15BrCl2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(20)11-5-12(18)8-13(19)6-11/h3-8,16H,9H2,1-2H3
InChIKeyRSYBSPAVTLPWHA-UHFFFAOYSA-N
MW386.12 g/mol
LogP6.10
Rot. Bonds2

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

5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107959246) has the molecular formula C17H15BrCl2O and a molecular weight of 386.12 g/mol. Its IUPAC name is 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107959246
Molecular FormulaC17H15BrCl2O
Molecular Weight386.12 g/mol
Exact Mass383.97
IUPAC Name5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3cc(Cl)cc(Br)c3)cc21
InChIInChI=1S/C17H15BrCl2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(20)11-5-12(18)8-13(19)6-11/h3-8,16H,9H2,1-2H3
InChIKeyRSYBSPAVTLPWHA-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.12
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294378
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294360
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294499
6-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,4-dihydro-2H-chromene
CID 107957741
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839
2-(4-bromophenyl)-1-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanol
CID 107294093
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran (CID 107959246) is 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)c3cc(Cl)cc(Br)c3)cc21.
What is the InChIKey of 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is RSYBSPAVTLPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2O/c1-17(2)9-21-15-4-3-10(7-14(15)17)16(20)11-5-12(18)8-13(19)6-11/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran?
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 386.12 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107959246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).