5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one

C16H12BrFO2 — CID 107684074

IUPAC5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3cccc(F)c3Br)ccc21
InChIInChI=1S/C16H12BrFO2/c17-16-11(2-1-3-14(16)18)9-20-12-5-6-13-10(8-12)4-7-15(13)19/h1-3,5-6,8H,4,7,9H2
InChIKeyHHABVOXYDUGOQD-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.30
Rot. Bonds3

About 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one

5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one (PubChem CID 107684074) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one
PubChem CID107684074
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3cccc(F)c3Br)ccc21
InChIInChI=1S/C16H12BrFO2/c17-16-11(2-1-3-14(16)18)9-20-12-5-6-13-10(8-12)4-7-15(13)19/h1-3,5-6,8H,4,7,9H2
InChIKeyHHABVOXYDUGOQD-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one (CID 107684074) is 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(OCc3cccc(F)c3Br)ccc21.
What is the InChIKey of 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one?
The InChIKey is HHABVOXYDUGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c17-16-11(2-1-3-14(16)18)9-20-12-5-6-13-10(8-12)4-7-15(13)19/h1-3,5-6,8H,4,7,9H2.
What are the key properties of 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one?
5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one has a molecular weight of 335.17 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-3-fluorophenyl)methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 107684074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).