4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one

C13H13FO — CID 123286994

IUPAC4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCc1cc2c(cc1F)C1CC(C1)C(=O)C2
InChIInChI=1S/C13H13FO/c1-7-2-8-5-13(15)10-3-9(4-10)11(8)6-12(7)14/h2,6,9-10H,3-5H2,1H3
InChIKeyYBLFIGASTYAVBI-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.75
Rot. Bonds

About 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one

4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one (PubChem CID 123286994) has the molecular formula C13H13FO and a molecular weight of 204.24 g/mol. Its IUPAC name is 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one.

Molecular Properties

Compound Name4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one
PubChem CID123286994
Molecular FormulaC13H13FO
Molecular Weight204.24 g/mol
Exact Mass204.10
IUPAC Name4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one
SMILESCc1cc2c(cc1F)C1CC(C1)C(=O)C2
InChIInChI=1S/C13H13FO/c1-7-2-8-5-13(15)10-3-9(4-10)11(8)6-12(7)14/h2,6,9-10H,3-5H2,1H3
InChIKeyYBLFIGASTYAVBI-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one?
The IUPAC name of 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one (CID 123286994) is 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one.
What is the SMILES notation for 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one?
The canonical SMILES for 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one is Cc1cc2c(cc1F)C1CC(C1)C(=O)C2.
What is the InChIKey of 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one?
The InChIKey is YBLFIGASTYAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO/c1-7-2-8-5-13(15)10-3-9(4-10)11(8)6-12(7)14/h2,6,9-10H,3-5H2,1H3.
What are the key properties of 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one?
4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one has a molecular weight of 204.24 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyltricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-one is sourced from PubChem (CID 123286994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).