4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one

C14H15BrF2O2 — CID 87896424

IUPAC4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H15BrF2O2/c1-14(2,7-11(18)13(16)17)10-6-9(15)5-8-3-4-19-12(8)10/h5-6,13H,3-4,7H2,1-2H3
InChIKeyGVJAKGSBADWUJU-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.89
Rot. Bonds4

About 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one

4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one (PubChem CID 87896424) has the molecular formula C14H15BrF2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one
PubChem CID87896424
Molecular FormulaC14H15BrF2O2
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H15BrF2O2/c1-14(2,7-11(18)13(16)17)10-6-9(15)5-8-3-4-19-12(8)10/h5-6,13H,3-4,7H2,1-2H3
InChIKeyGVJAKGSBADWUJU-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one?
The IUPAC name of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one (CID 87896424) is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one.
What is the SMILES notation for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one?
The canonical SMILES for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one is CC(C)(CC(=O)C(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one?
The InChIKey is GVJAKGSBADWUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O2/c1-14(2,7-11(18)13(16)17)10-6-9(15)5-8-3-4-19-12(8)10/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one?
4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one has a molecular weight of 333.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1-difluoro-4-methylpentan-2-one is sourced from PubChem (CID 87896424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).