3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

C13H10F4O — CID 13184198

IUPAC3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCC12CC(CCC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H10F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4H2,1H3
InChIKeyARZAGODMXQUFEQ-UHFFFAOYSA-N
MW258.21 g/mol
LogP3.35
Rot. Bonds

About 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one

3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (PubChem CID 13184198) has the molecular formula C13H10F4O and a molecular weight of 258.21 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
PubChem CID13184198
Molecular FormulaC13H10F4O
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Name3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCC12CC(CCC1=O)c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C13H10F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4H2,1H3
InChIKeyARZAGODMXQUFEQ-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 53.35
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'}

Analyze 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one with MolForge

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Launch Full Analysis

Related Compounds

(8S)-5-fluoro-1-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 134949288
4,5,6,7-Tetrafluoro-1-(trifluoromethyl)indan-2-one
CID 171365766
2-Cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
CID 155810376
Methyl-(3,4,5,6-tetrafluoro-8-methyl-9-tricyclo[6.3.1.02,7]dodeca-2(7),3,5,10-tetraenylidene)oxidanium
CID 13184171
4,5,6,7-tetrafluoro-1H-inden-2(3H)-one
CID 13689798
4,6-Difluoro-1-methyl-1,3-dihydroinden-2-one
CID 54551120
(4aR,9aS)-6,7-difluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
CID 54760271
(4aR,9aS)-5,6,7-trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
CID 54760272
5,6,7-Trifluoro-1,1,4a-trimethyl-2,3,4,9a-tetrahydrofluoren-9-one
CID 68390820
6-fluoro-3-methyl-3-propan-2-yl-1H-inden-2-one
CID 91102035
(4aS,9aS)-6,7-difluoro-4,4-dimethyl-2,3,4a,9a-tetrahydro-1H-fluoren-9-one
CID 123985709
4-Ethyl-5-methyl-3-methylidene-2-propan-2-yl-4-(4,5,7-trifluoro-1,3-dimethylidene-6-phosphanylinden-2-yl)cyclohexan-1-one
CID 143563062

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The IUPAC name of 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one (CID 13184198) is 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The canonical SMILES for 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is CC12CC(CCC1=O)c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
The InChIKey is ARZAGODMXQUFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O/c1-13-4-5(2-3-6(13)18)7-8(13)10(15)12(17)11(16)9(7)14/h5H,2-4H2,1H3.
What are the key properties of 3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one?
3,4,5,6-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one has a molecular weight of 258.21 g/mol, XLogP of 3.35, 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-tetrafluoro-8-methyltricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 13184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).