5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran

C16H13BrClFO — CID 63436582

IUPAC5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3ccc(F)cc3Br)ccc2O1
InChIInChI=1S/C16H13BrClFO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3
InChIKeyCXWFAPLYXNPFLP-UHFFFAOYSA-N
MW355.63 g/mol
LogP5.24
Rot. Bonds2

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

5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63436582) has the molecular formula C16H13BrClFO and a molecular weight of 355.63 g/mol. Its IUPAC name is 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63436582
Molecular FormulaC16H13BrClFO
Molecular Weight355.63 g/mol
Exact Mass353.98
IUPAC Name5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3ccc(F)cc3Br)ccc2O1
InChIInChI=1S/C16H13BrClFO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3
InChIKeyCXWFAPLYXNPFLP-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 63436582) is 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Cl)c3ccc(F)cc3Br)ccc2O1.
What is the InChIKey of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is CXWFAPLYXNPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO/c1-9-6-11-7-10(2-5-15(11)20-9)16(18)13-4-3-12(19)8-14(13)17/h2-5,7-9,16H,6H2,1H3.
What are the key properties of 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 355.63 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63436582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).