2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C11H10F2O — CID 19699282

IUPAC2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESO=C1CCc2cc(F)cc(F)c2CC1
InChIInChI=1S/C11H10F2O/c12-8-5-7-1-2-9(14)3-4-10(7)11(13)6-8/h5-6H,1-4H2
InChIKeyJJQOKJLBMKAGTA-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.41
Rot. Bonds

About 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 19699282) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
PubChem CID19699282
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESO=C1CCc2cc(F)cc(F)c2CC1
InChIInChI=1S/C11H10F2O/c12-8-5-7-1-2-9(14)3-4-10(7)11(13)6-8/h5-6H,1-4H2
InChIKeyJJQOKJLBMKAGTA-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 19699282) is 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is O=C1CCc2cc(F)cc(F)c2CC1.
What is the InChIKey of 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is JJQOKJLBMKAGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O/c12-8-5-7-1-2-9(14)3-4-10(7)11(13)6-8/h5-6H,1-4H2.
What are the key properties of 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 196.20 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 19699282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).