6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one

C11H9F3O — CID 119087688

IUPAC6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one
SMILESO=C1CCC2=C1C=CC(C(F)(F)F)=CC2
InChIInChI=1S/C11H9F3O/c12-11(13,14)8-3-1-7-2-6-10(15)9(7)5-4-8/h3-5H,1-2,6H2
InChIKeyQHKSABFKHZFMMK-UHFFFAOYSA-N
MW214.19 g/mol
LogP3.09
Rot. Bonds

About 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one

6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one (PubChem CID 119087688) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one
PubChem CID119087688
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one
SMILESO=C1CCC2=C1C=CC(C(F)(F)F)=CC2
InChIInChI=1S/C11H9F3O/c12-11(13,14)8-3-1-7-2-6-10(15)9(7)5-4-8/h3-5H,1-2,6H2
InChIKeyQHKSABFKHZFMMK-UHFFFAOYSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one?
The IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one (CID 119087688) is 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one.
What is the SMILES notation for 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one?
The canonical SMILES for 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one is O=C1CCC2=C1C=CC(C(F)(F)F)=CC2.
What is the InChIKey of 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one?
The InChIKey is QHKSABFKHZFMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c12-11(13,14)8-3-1-7-2-6-10(15)9(7)5-4-8/h3-5H,1-2,6H2.
What are the key properties of 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one?
6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one has a molecular weight of 214.19 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3,4-dihydro-2H-azulen-1-one is sourced from PubChem (CID 119087688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).