4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one

C10H9BrF2O2 — CID 69350923

IUPAC4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one
SMILESCOC1=CC(F)(F)C(Br)C2=C1C(=O)CC2
InChIInChI=1S/C10H9BrF2O2/c1-15-7-4-10(12,13)9(11)5-2-3-6(14)8(5)7/h4,9H,2-3H2,1H3
InChIKeyAJFLOUVUWPLRPF-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.59
Rot. Bonds1

About 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one

4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one (PubChem CID 69350923) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one.

Molecular Properties

Compound Name4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one
PubChem CID69350923
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one
SMILESCOC1=CC(F)(F)C(Br)C2=C1C(=O)CC2
InChIInChI=1S/C10H9BrF2O2/c1-15-7-4-10(12,13)9(11)5-2-3-6(14)8(5)7/h4,9H,2-3H2,1H3
InChIKeyAJFLOUVUWPLRPF-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one?
The IUPAC name of 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one (CID 69350923) is 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one.
What is the SMILES notation for 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one?
The canonical SMILES for 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one is COC1=CC(F)(F)C(Br)C2=C1C(=O)CC2.
What is the InChIKey of 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one?
The InChIKey is AJFLOUVUWPLRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-15-7-4-10(12,13)9(11)5-2-3-6(14)8(5)7/h4,9H,2-3H2,1H3.
What are the key properties of 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one?
4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one has a molecular weight of 279.08 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-difluoro-7-methoxy-3,4-dihydro-2H-inden-1-one is sourced from PubChem (CID 69350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).