1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone

C9H3F11O — CID 131852586

IUPAC1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone
SMILESCC(=O)C12C(F)(F)C(F)(F)C(F)(C(F)(F)C1(F)F)C2(F)F
InChIInChI=1S/C9H3F11O/c1-2(21)3-5(11,12)4(10,8(17,18)6(3,13)14)9(19,20)7(3,15)16/h1H3
InChIKeyVZDKNUNIROGAJC-UHFFFAOYSA-N
MW336.10 g/mol
LogP3.47
Rot. Bonds1

About 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone

1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone (PubChem CID 131852586) has the molecular formula C9H3F11O and a molecular weight of 336.10 g/mol. Its IUPAC name is 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone.

Molecular Properties

Compound Name1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone
PubChem CID131852586
Molecular FormulaC9H3F11O
Molecular Weight336.10 g/mol
Exact Mass336.00
IUPAC Name1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone
SMILESCC(=O)C12C(F)(F)C(F)(F)C(F)(C(F)(F)C1(F)F)C2(F)F
InChIInChI=1S/C9H3F11O/c1-2(21)3-5(11,12)4(10,8(17,18)6(3,13)14)9(19,20)7(3,15)16/h1H3
InChIKeyVZDKNUNIROGAJC-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.10
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone?
The IUPAC name of 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone (CID 131852586) is 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone.
What is the SMILES notation for 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone?
The canonical SMILES for 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone is CC(=O)C12C(F)(F)C(F)(F)C(F)(C(F)(F)C1(F)F)C2(F)F.
What is the InChIKey of 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone?
The InChIKey is VZDKNUNIROGAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F11O/c1-2(21)3-5(11,12)4(10,8(17,18)6(3,13)14)9(19,20)7(3,15)16/h1H3.
What are the key properties of 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone?
1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone has a molecular weight of 336.10 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,5,5,6,6,7,7-undecafluoro-1-bicyclo[2.2.1]heptanyl)ethanone is sourced from PubChem (CID 131852586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).