5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

C16H13BrClFO — CID 104543310

IUPAC5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)c2cc(Br)cc3c2OCC3)ccc1F
InChIInChI=1S/C16H13BrClFO/c1-9-6-10(2-3-14(9)19)15(18)13-8-12(17)7-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeySJWSXFYREFCRDM-UHFFFAOYSA-N
MW355.63 g/mol
LogP5.16
Rot. Bonds2

About 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran

5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543310) has the molecular formula C16H13BrClFO and a molecular weight of 355.63 g/mol. Its IUPAC name is 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543310
Molecular FormulaC16H13BrClFO
Molecular Weight355.63 g/mol
Exact Mass353.98
IUPAC Name5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(C(Cl)c2cc(Br)cc3c2OCC3)ccc1F
InChIInChI=1S/C16H13BrClFO/c1-9-6-10(2-3-14(9)19)15(18)13-8-12(17)7-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3
InChIKeySJWSXFYREFCRDM-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543310) is 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(C(Cl)c2cc(Br)cc3c2OCC3)ccc1F.
What is the InChIKey of 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is SJWSXFYREFCRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO/c1-9-6-10(2-3-14(9)19)15(18)13-8-12(17)7-11-4-5-20-16(11)13/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 355.63 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).