9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one

C10H9FO2 — CID 96743631

IUPAC9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2c(F)cccc2C1
InChIInChI=1S/C10H9FO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2
InChIKeyQODJXPIYHIHCAF-UHFFFAOYSA-N
MW180.18 g/mol
LogP1.72
Rot. Bonds

About 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one

9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one (PubChem CID 96743631) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one
PubChem CID96743631
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESO=C1CCOc2c(F)cccc2C1
InChIInChI=1S/C10H9FO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2
InChIKeyQODJXPIYHIHCAF-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one?
The IUPAC name of 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one (CID 96743631) is 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one?
The canonical SMILES for 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one is O=C1CCOc2c(F)cccc2C1.
What is the InChIKey of 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one?
The InChIKey is QODJXPIYHIHCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c11-9-3-1-2-7-6-8(12)4-5-13-10(7)9/h1-3H,4-6H2.
What are the key properties of 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one?
9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one has a molecular weight of 180.18 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3,5-dihydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 96743631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).