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

C14H14BrF3O2 — CID 22398607

IUPAC4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H14BrF3O2/c1-13(2,7-11(19)14(16,17)18)10-6-9(15)5-8-3-4-20-12(8)10/h5-6H,3-4,7H2,1-2H3
InChIKeyMJQCRZFXQWLGFJ-UHFFFAOYSA-N
MW351.16 g/mol
LogP4.18
Rot. Bonds3

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

4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one (PubChem CID 22398607) has the molecular formula C14H14BrF3O2 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one
PubChem CID22398607
Molecular FormulaC14H14BrF3O2
Molecular Weight351.16 g/mol
Exact Mass350.01
IUPAC Name4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one
SMILESCC(C)(CC(=O)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H14BrF3O2/c1-13(2,7-11(19)14(16,17)18)10-6-9(15)5-8-3-4-20-12(8)10/h5-6H,3-4,7H2,1-2H3
InChIKeyMJQCRZFXQWLGFJ-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 54.18
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)-1,1,1-trifluoro-4-methylpentan-2-one?
The IUPAC name of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one (CID 22398607) is 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one is CC(C)(CC(=O)C(F)(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one?
The InChIKey is MJQCRZFXQWLGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O2/c1-13(2,7-11(19)14(16,17)18)10-6-9(15)5-8-3-4-20-12(8)10/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one?
4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methylpentan-2-one has a molecular weight of 351.16 g/mol, XLogP of 4.18, 3 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)-1,1,1-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 22398607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).