1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one

C15H6F13NO — CID 14114910

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C15H6F13NO/c16-10(17,9-7-4-2-1-3-6(7)5-8(30)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,(H,29,30)
InChIKeyWSLBHKRPNHFYBO-UHFFFAOYSA-N
MW463.19 g/mol
LogP5.72
Rot. Bonds5

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one

1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one (PubChem CID 14114910) has the molecular formula C15H6F13NO and a molecular weight of 463.19 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one
PubChem CID14114910
Molecular FormulaC15H6F13NO
Molecular Weight463.19 g/mol
Exact Mass463.02
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one
SMILESO=c1cc2ccccc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]1
InChIInChI=1S/C15H6F13NO/c16-10(17,9-7-4-2-1-3-6(7)5-8(30)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,(H,29,30)
InChIKeyWSLBHKRPNHFYBO-UHFFFAOYSA-N
XLogP5.72
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.19
LogP ≤ 55.72
H-Bond Donors ≤ 51
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one (CID 14114910) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one is O=c1cc2ccccc2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one?
The InChIKey is WSLBHKRPNHFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F13NO/c16-10(17,9-7-4-2-1-3-6(7)5-8(30)29-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-5H,(H,29,30).
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one?
1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one has a molecular weight of 463.19 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 14114910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).