(4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one

C18HF19O — CID 146021213

About (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one

(4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one (PubChem CID 146021213) has the molecular formula C18HF19O and a molecular weight of 594.17 g/mol. Its IUPAC name is (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 146021213
• Molecular Formula: C18HF19O
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.97
• IUPAC Name: (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one
• SMILES: O=C1C(F)=C/C(=C(/c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)=C1F
• InChI: InChI=1S/C18HF19O/c19-3-1-2(7(20)12(25)13(3)38)5(15(28,29)17(32,33)34)4-6(9(22)11(24)10(23)8(4)21)14(26,27)16(30,31)18(35,36)37/h1H/b5-2+
• InChIKey: YHPBGTGJJRSKHY-GORDUTHDSA-N
• XLogP: 8.07
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one (CID 146021213) is (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one is O=C1C(F)=C/C(=C(/c2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)=C1F.

What is the InChIKey of (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is YHPBGTGJJRSKHY-GORDUTHDSA-N. The full InChI is InChI=1S/C18HF19O/c19-3-1-2(7(20)12(25)13(3)38)5(15(28,29)17(32,33)34)4-6(9(22)11(24)10(23)8(4)21)14(26,27)16(30,31)18(35,36)37/h1H/b5-2+.

What are the key properties of (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one?

(4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 594.17 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2,3,6-trifluoro-4-[2,2,3,3,3-pentafluoro-1-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 146021213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).