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

C17H15BrClFO — CID 63447881

IUPAC5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cc(F)ccc3Br)ccc2O1
InChIInChI=1S/C17H15BrClFO/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(19)13-8-12(20)4-5-14(13)18/h3-8,16H,9H2,1-2H3
InChIKeyPIZRXQJOJFQLLY-UHFFFAOYSA-N
MW369.66 g/mol
LogP5.63
Rot. Bonds2

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

5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447881) has the molecular formula C17H15BrClFO and a molecular weight of 369.66 g/mol. Its IUPAC name is 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447881
Molecular FormulaC17H15BrClFO
Molecular Weight369.66 g/mol
Exact Mass368.00
IUPAC Name5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)c3cc(F)ccc3Br)ccc2O1
InChIInChI=1S/C17H15BrClFO/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(19)13-8-12(20)4-5-14(13)18/h3-8,16H,9H2,1-2H3
InChIKeyPIZRXQJOJFQLLY-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.66
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447881) is 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)c3cc(F)ccc3Br)ccc2O1.
What is the InChIKey of 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is PIZRXQJOJFQLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFO/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(19)13-8-12(20)4-5-14(13)18/h3-8,16H,9H2,1-2H3.
What are the key properties of 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran?
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 369.66 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).