1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene

C15H15F3 — CID 144883081

IUPAC1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene
SMILESFC(F)(F)C12C=CC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C15H15F3/c16-15(17,18)14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-6,9H,7-8,10-11H2
InChIKeyFYXSFOGLVOUHBQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.62
Rot. Bonds1

About 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene

1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene (PubChem CID 144883081) has the molecular formula C15H15F3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene
PubChem CID144883081
Molecular FormulaC15H15F3
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene
SMILESFC(F)(F)C12C=CC(c3ccccc3)(CC1)CC2
InChIInChI=1S/C15H15F3/c16-15(17,18)14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-6,9H,7-8,10-11H2
InChIKeyFYXSFOGLVOUHBQ-UHFFFAOYSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene (CID 144883081) is 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene is FC(F)(F)C12C=CC(c3ccccc3)(CC1)CC2.
What is the InChIKey of 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is FYXSFOGLVOUHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3/c16-15(17,18)14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-6,9H,7-8,10-11H2.
What are the key properties of 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene?
1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 252.28 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(trifluoromethyl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 144883081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).