3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one

C13H6F20O — CID 122488933

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one
SMILESCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H6F20O/c1-3(34)5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(2,14)15/h1-2H3
InChIKeyJFNOWNGTEJFSQI-UHFFFAOYSA-N
MW558.15 g/mol
LogP6.95
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one (PubChem CID 122488933) has the molecular formula C13H6F20O and a molecular weight of 558.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one
PubChem CID122488933
Molecular FormulaC13H6F20O
Molecular Weight558.15 g/mol
Exact Mass558.01
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one
SMILESCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C13H6F20O/c1-3(34)5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(2,14)15/h1-2H3
InChIKeyJFNOWNGTEJFSQI-UHFFFAOYSA-N
XLogP6.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one (CID 122488933) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one is CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one?
The InChIKey is JFNOWNGTEJFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F20O/c1-3(34)5(16,17)7(20,21)9(24,25)11(28,29)13(32,33)12(30,31)10(26,27)8(22,23)6(18,19)4(2,14)15/h1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one has a molecular weight of 558.15 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one is sourced from PubChem (CID 122488933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).