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

C16H14BrFO2 — CID 81284360

IUPAC5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(C(Br)c2ccc3c(c2)CCO3)ccc1F
InChIInChI=1S/C16H14BrFO2/c1-19-15-9-12(2-4-13(15)18)16(17)11-3-5-14-10(8-11)6-7-20-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyLSRXCPDSHFAPCE-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.25
Rot. Bonds3

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

5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 81284360) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID81284360
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(C(Br)c2ccc3c(c2)CCO3)ccc1F
InChIInChI=1S/C16H14BrFO2/c1-19-15-9-12(2-4-13(15)18)16(17)11-3-5-14-10(8-11)6-7-20-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyLSRXCPDSHFAPCE-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dihydro-1-benzofuran-5-yl-(4-fluoro-3-methoxyphenyl)methyl]hydrazine
CID 105333854
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 65433487
6-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 62920915
2,3-dihydro-1-benzofuran-5-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 62198679
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 81289246
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176
5-[bromo-(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61097885
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluoro-3-methoxyphenyl)methanamine
CID 81288243
5-[bromo(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63439179
5-[bromo-(2-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 81477363
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 105006924

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 81284360) is 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran is COc1cc(C(Br)c2ccc3c(c2)CCO3)ccc1F.
What is the InChIKey of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is LSRXCPDSHFAPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-19-15-9-12(2-4-13(15)18)16(17)11-3-5-14-10(8-11)6-7-20-14/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-[bromo-(4-fluoro-3-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 337.19 g/mol, XLogP of 4.25, 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]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 81284360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).