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

C16H14BrFO — CID 55143673

IUPAC5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C16H14BrFO/c1-10-2-3-12(7-15(10)18)16(17)11-4-5-13-8-19-9-14(13)6-11/h2-7,16H,8-9H2,1H3
InChIKeyZAJVSBGSARGMOD-UHFFFAOYSA-N
MW321.19 g/mol
LogP4.65
Rot. Bonds2

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

5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 55143673) has the molecular formula C16H14BrFO and a molecular weight of 321.19 g/mol. Its IUPAC name is 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
PubChem CID55143673
Molecular FormulaC16H14BrFO
Molecular Weight321.19 g/mol
Exact Mass320.02
IUPAC Name5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran
SMILESCc1ccc(C(Br)c2ccc3c(c2)COC3)cc1F
InChIInChI=1S/C16H14BrFO/c1-10-2-3-12(7-15(10)18)16(17)11-4-5-13-8-19-9-14(13)6-11/h2-7,16H,8-9H2,1H3
InChIKeyZAJVSBGSARGMOD-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-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-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran (CID 55143673) is 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran is Cc1ccc(C(Br)c2ccc3c(c2)COC3)cc1F.
What is the InChIKey of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is ZAJVSBGSARGMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO/c1-10-2-3-12(7-15(10)18)16(17)11-4-5-13-8-19-9-14(13)6-11/h2-7,16H,8-9H2,1H3.
What are the key properties of 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran?
5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 321.19 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-fluoro-4-methylphenyl)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 55143673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).