2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione

C15H12F4O2 — CID 155810376

IUPAC2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(=O)C1C1CCCCC1
InChIInChI=1S/C15H12F4O2/c16-10-8-9(11(17)13(19)12(10)18)15(21)7(14(8)20)6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyAYOUGRTZKIQWRX-UHFFFAOYSA-N
MW300.25 g/mol
LogP3.82
Rot. Bonds1

About 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione

2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione (PubChem CID 155810376) has the molecular formula C15H12F4O2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione.

Molecular Properties

Compound Name2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
PubChem CID155810376
Molecular FormulaC15H12F4O2
Molecular Weight300.25 g/mol
Exact Mass300.08
IUPAC Name2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione
SMILESO=C1c2c(F)c(F)c(F)c(F)c2C(=O)C1C1CCCCC1
InChIInChI=1S/C15H12F4O2/c16-10-8-9(11(17)13(19)12(10)18)15(21)7(14(8)20)6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKeyAYOUGRTZKIQWRX-UHFFFAOYSA-N
XLogP3.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione?
The IUPAC name of 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione (CID 155810376) is 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione.
What is the SMILES notation for 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione?
The canonical SMILES for 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione is O=C1c2c(F)c(F)c(F)c(F)c2C(=O)C1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione?
The InChIKey is AYOUGRTZKIQWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2/c16-10-8-9(11(17)13(19)12(10)18)15(21)7(14(8)20)6-4-2-1-3-5-6/h6-7H,1-5H2.
What are the key properties of 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione?
2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione has a molecular weight of 300.25 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,5,6,7-tetrafluoroindene-1,3-dione is sourced from PubChem (CID 155810376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).