2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

C15H5F9O — CID 100951061

About 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one

2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (PubChem CID 100951061) has the molecular formula C15H5F9O and a molecular weight of 372.19 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
• PubChem CID: 100951061
• Molecular Formula: C15H5F9O
• Molecular Weight: 372.19 g/mol
• Exact Mass: 372.02
• IUPAC Name: 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one
• SMILES: C=CCC1(c2c(F)c(F)c(F)c(F)c2F)C(F)=C(F)C(=O)C(F)=C1F
• InChI: InChI=1S/C15H5F9O/c1-2-3-15(13(23)10(21)12(25)11(22)14(15)24)4-5(16)7(18)9(20)8(19)6(4)17/h2H,1,3H2
• InChIKey: FDJILDWYOYALDW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.19
LogP ≤ 5	5.08
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?

The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one (CID 100951061) is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is C=CCC1(c2c(F)c(F)c(F)c(F)c2F)C(F)=C(F)C(=O)C(F)=C1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?

The InChIKey is FDJILDWYOYALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F9O/c1-2-3-15(13(23)10(21)12(25)11(22)14(15)24)4-5(16)7(18)9(20)8(19)6(4)17/h2H,1,3H2.

What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one?

2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one has a molecular weight of 372.19 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)-4-prop-2-enylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 100951061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).