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

C17H16BrFO2 — CID 81289246

IUPAC5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1cc(C(Br)c2ccc3c(c2)CC(C)O3)ccc1F
InChIInChI=1S/C17H16BrFO2/c1-10-7-13-8-11(4-6-15(13)21-10)17(18)12-3-5-14(19)16(9-12)20-2/h3-6,8-10,17H,7H2,1-2H3
InChIKeyIXCSVKBYMOWKJO-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.64
Rot. Bonds3

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

5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 81289246) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID81289246
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCOc1cc(C(Br)c2ccc3c(c2)CC(C)O3)ccc1F
InChIInChI=1S/C17H16BrFO2/c1-10-7-13-8-11(4-6-15(13)21-10)17(18)12-3-5-14(19)16(9-12)20-2/h3-6,8-10,17H,7H2,1-2H3
InChIKeyIXCSVKBYMOWKJO-UHFFFAOYSA-N
XLogP4.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-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-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81284360
(3-methoxy-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43297193
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
5-[bromo-(2-bromo-4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442604
5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 13301601
(2S)-5-bromo-2-methyl-2,3-dihydro-1-benzofuran
CID 93279299
5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442471
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63443124
5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 106863093
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 65100289
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 81289246) is 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is COc1cc(C(Br)c2ccc3c(c2)CC(C)O3)ccc1F.
What is the InChIKey of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is IXCSVKBYMOWKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-10-7-13-8-11(4-6-15(13)21-10)17(18)12-3-5-14(19)16(9-12)20-2/h3-6,8-10,17H,7H2,1-2H3.
What are the key properties of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 351.22 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81289246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).