2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one

C13H9F13O2 — CID 11123131

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13O2/c14-8(15,7(28)5-3-1-2-4-6(5)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,1-4H2
InChIKeyZSCSEYRTJFTOQR-UHFFFAOYSA-N
MW444.19 g/mol
LogP5.05
Rot. Bonds6

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one

2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one (PubChem CID 11123131) has the molecular formula C13H9F13O2 and a molecular weight of 444.19 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one
PubChem CID11123131
Molecular FormulaC13H9F13O2
Molecular Weight444.19 g/mol
Exact Mass444.04
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one
SMILESO=C1CCCCC1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F13O2/c14-8(15,7(28)5-3-1-2-4-6(5)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,1-4H2
InChIKeyZSCSEYRTJFTOQR-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one (CID 11123131) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one is O=C1CCCCC1C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one?
The InChIKey is ZSCSEYRTJFTOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13O2/c14-8(15,7(28)5-3-1-2-4-6(5)27)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5H,1-4H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one?
2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one has a molecular weight of 444.19 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)cyclohexan-1-one is sourced from PubChem (CID 11123131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).