1,8-difluoroxanthen-9-one

C13H6F2O2 — CID 135044827

IUPAC1,8-difluoroxanthen-9-one
SMILESO=c1c2c(F)cccc2oc2cccc(F)c12
InChIInChI=1S/C13H6F2O2/c14-7-3-1-5-9-11(7)13(16)12-8(15)4-2-6-10(12)17-9/h1-6H
InChIKeyBEEGOVFVLXIRDF-UHFFFAOYSA-N
MW232.19 g/mol
LogP3.22
Rot. Bonds

About 1,8-difluoroxanthen-9-one

1,8-difluoroxanthen-9-one (PubChem CID 135044827) has the molecular formula C13H6F2O2 and a molecular weight of 232.19 g/mol. Its IUPAC name is 1,8-difluoroxanthen-9-one.

Molecular Properties

Compound Name1,8-difluoroxanthen-9-one
PubChem CID135044827
Molecular FormulaC13H6F2O2
Molecular Weight232.19 g/mol
Exact Mass232.03
IUPAC Name1,8-difluoroxanthen-9-one
SMILESO=c1c2c(F)cccc2oc2cccc(F)c12
InChIInChI=1S/C13H6F2O2/c14-7-3-1-5-9-11(7)13(16)12-8(15)4-2-6-10(12)17-9/h1-6H
InChIKeyBEEGOVFVLXIRDF-UHFFFAOYSA-N
XLogP3.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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2-ethyl-5-fluoro-3-(2-fluorophenyl)chromen-4-one
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1-fluoro-6-hydroxy-5-methylxanthen-9-one
CID 15617002
2-ethyl-5-fluoro-3-(4-fluorophenyl)chromen-4-one
CID 71465690
5-fluoro-2-[(1S)-1-hydroxyethyl]-3-phenylchromen-4-one
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5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 123336673
16-fluoro-5,7,21-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-14-one
CID 135193875
6,9,12,15,18,21,30-heptaoxatetracyclo[24.3.1.05,29.022,27]triaconta-1(29),2,4,22,24,26-hexaen-28-one
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Frequently Asked Questions

What is the IUPAC name of 1,8-difluoroxanthen-9-one?
The IUPAC name of 1,8-difluoroxanthen-9-one (CID 135044827) is 1,8-difluoroxanthen-9-one.
What is the SMILES notation for 1,8-difluoroxanthen-9-one?
The canonical SMILES for 1,8-difluoroxanthen-9-one is O=c1c2c(F)cccc2oc2cccc(F)c12.
What is the InChIKey of 1,8-difluoroxanthen-9-one?
The InChIKey is BEEGOVFVLXIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F2O2/c14-7-3-1-5-9-11(7)13(16)12-8(15)4-2-6-10(12)17-9/h1-6H.
What are the key properties of 1,8-difluoroxanthen-9-one?
1,8-difluoroxanthen-9-one has a molecular weight of 232.19 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoroxanthen-9-one is sourced from PubChem (CID 135044827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).