6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one

C13H12F4O3 — CID 135073257

IUPAC6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C13H12F4O3/c14-11(12(19,20)13(15,16)17)7-3-5-8-4-1-2-6-9(8)10(11)18/h1-2,4,6,19-20H,3,5,7H2
InChIKeyQPVCPNAEDKUXRW-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.16
Rot. Bonds1

About 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one

6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one (PubChem CID 135073257) has the molecular formula C13H12F4O3 and a molecular weight of 292.23 g/mol. Its IUPAC name is 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one.

Molecular Properties

Compound Name6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
PubChem CID135073257
Molecular FormulaC13H12F4O3
Molecular Weight292.23 g/mol
Exact Mass292.07
IUPAC Name6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one
SMILESO=C1c2ccccc2CCCC1(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C13H12F4O3/c14-11(12(19,20)13(15,16)17)7-3-5-8-4-1-2-6-9(8)10(11)18/h1-2,4,6,19-20H,3,5,7H2
InChIKeyQPVCPNAEDKUXRW-UHFFFAOYSA-N
XLogP2.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The IUPAC name of 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one (CID 135073257) is 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one.
What is the SMILES notation for 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The canonical SMILES for 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one is O=C1c2ccccc2CCCC1(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
The InChIKey is QPVCPNAEDKUXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O3/c14-11(12(19,20)13(15,16)17)7-3-5-8-4-1-2-6-9(8)10(11)18/h1-2,4,6,19-20H,3,5,7H2.
What are the key properties of 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one?
6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one has a molecular weight of 292.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-8,9-dihydro-7H-benzo[7]annulen-5-one is sourced from PubChem (CID 135073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).