2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium

C14H17F2OSg- — CID 146898002

IUPAC2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium
SMILESO=C([C-](F)F)C1CC2CC1C1C3CCC(C3)C21.[Sg]
InChIInChI=1S/C14H17F2O.Sg/c15-14(16)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;/h6-12H,1-5H2;/q-1;
InChIKeyLNECNGOQIJMDOX-UHFFFAOYSA-N
MW508.29 g/mol
LogP3.30
Rot. Bonds2

About 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium

2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium (PubChem CID 146898002) has the molecular formula C14H17F2OSg- and a molecular weight of 508.29 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium.

Molecular Properties

Compound Name2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium
PubChem CID146898002
Molecular FormulaC14H17F2OSg-
Molecular Weight508.29 g/mol
Exact Mass510.26
IUPAC Name2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium
SMILESO=C([C-](F)F)C1CC2CC1C1C3CCC(C3)C21.[Sg]
InChIInChI=1S/C14H17F2O.Sg/c15-14(16)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;/h6-12H,1-5H2;/q-1;
InChIKeyLNECNGOQIJMDOX-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium?
The IUPAC name of 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium (CID 146898002) is 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium.
What is the SMILES notation for 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium?
The canonical SMILES for 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium is O=C([C-](F)F)C1CC2CC1C1C3CCC(C3)C21.[Sg].
What is the InChIKey of 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium?
The InChIKey is LNECNGOQIJMDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2O.Sg/c15-14(16)13(17)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;/h6-12H,1-5H2;/q-1;.
What are the key properties of 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium?
2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium has a molecular weight of 508.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanone;seaborgium is sourced from PubChem (CID 146898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).