2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one

C24H9F15O — CID 101097878

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one
SMILESO=C(c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H9F15O/c25-18(26,19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39)17(40)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyLVFMLZXLQFPOOH-UHFFFAOYSA-N
MW598.31 g/mol
LogP9.14
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one (PubChem CID 101097878) has the molecular formula C24H9F15O and a molecular weight of 598.31 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one
PubChem CID101097878
Molecular FormulaC24H9F15O
Molecular Weight598.31 g/mol
Exact Mass598.04
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one
SMILESO=C(c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H9F15O/c25-18(26,19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39)17(40)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyLVFMLZXLQFPOOH-UHFFFAOYSA-N
XLogP9.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.31
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one (CID 101097878) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one is O=C(c1ccc2ccc3cccc4ccc1c2c34)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one?
The InChIKey is LVFMLZXLQFPOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H9F15O/c25-18(26,19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)39)17(40)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one has a molecular weight of 598.31 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-pyren-1-yloctan-1-one is sourced from PubChem (CID 101097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).