3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one

C12H8F4O — CID 23264792

IUPAC3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one
SMILESO=C1C2CCCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H8F4O/c13-8-6-4-2-1-3-5(12(4)17)7(6)9(14)11(16)10(8)15/h4-5H,1-3H2
InChIKeyDSVZFUSGMNQOEM-UHFFFAOYSA-N
MW244.19 g/mol
LogP3.18
Rot. Bonds

About 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one

3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one (PubChem CID 23264792) has the molecular formula C12H8F4O and a molecular weight of 244.19 g/mol. Its IUPAC name is 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one.

Molecular Properties

Compound Name3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one
PubChem CID23264792
Molecular FormulaC12H8F4O
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one
SMILESO=C1C2CCCC1c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C12H8F4O/c13-8-6-4-2-1-3-5(12(4)17)7(6)9(14)11(16)10(8)15/h4-5H,1-3H2
InChIKeyDSVZFUSGMNQOEM-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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CID 14982080
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CID 134949288
4,5,6,7-Tetrafluoro-1-(trifluoromethyl)indan-2-one
CID 171365766
5,6,8,9-Tetrahydro-7H-5,9-methanobenzo(7)annulen-7-one
CID 12789237
2-Cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
CID 155810376
1,1,3,4,5,6,7-Heptafluoro-1H-inden-2(3H)-one
CID 101288016
4,5,6,7-tetrafluoro-1H-inden-2(3H)-one
CID 13689798
2-(4-Fluorophenyl)bicyclo[3.2.1]octan-3-one
CID 20069142
1-(9H-Fluoren-9-yl)-2,2,2-trifluoroethan-1-one
CID 53414765
4,6-Difluoro-1-methyl-1,3-dihydroinden-2-one
CID 54551120
1-(2,3-Dimethylcyclohexyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-2-one
CID 58534848
1,2,3,4,5,6,7,8-octafluoro-9H-fluorene-9-carbaldehyde
CID 174360692

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one?
The IUPAC name of 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one (CID 23264792) is 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one.
What is the SMILES notation for 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one?
The canonical SMILES for 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one is O=C1C2CCCC1c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one?
The InChIKey is DSVZFUSGMNQOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4O/c13-8-6-4-2-1-3-5(12(4)17)7(6)9(14)11(16)10(8)15/h4-5H,1-3H2.
What are the key properties of 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one?
3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one has a molecular weight of 244.19 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluorotricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-12-one is sourced from PubChem (CID 23264792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).