6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one

C10H8F2O2 — CID 62785012

IUPAC6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOc2cc(F)cc(F)c21
InChIInChI=1S/C10H8F2O2/c11-6-4-7(12)10-8(13)2-1-3-14-9(10)5-6/h4-5H,1-3H2
InChIKeyCIIKURZNKXRZJL-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.32
Rot. Bonds

About 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one

6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 62785012) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID62785012
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESO=C1CCCOc2cc(F)cc(F)c21
InChIInChI=1S/C10H8F2O2/c11-6-4-7(12)10-8(13)2-1-3-14-9(10)5-6/h4-5H,1-3H2
InChIKeyCIIKURZNKXRZJL-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one (CID 62785012) is 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one is O=C1CCCOc2cc(F)cc(F)c21.
What is the InChIKey of 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is CIIKURZNKXRZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-6-4-7(12)10-8(13)2-1-3-14-9(10)5-6/h4-5H,1-3H2.
What are the key properties of 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one?
6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 198.17 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 62785012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).