WXRNCOBGAGXIOF-UHFFFAOYSA-N

C₈H₇F₃O — CID 45080787

About WXRNCOBGAGXIOF-UHFFFAOYSA-N

WXRNCOBGAGXIOF-UHFFFAOYSA-N (PubChem CID 45080787) has the molecular formula C₈H₇F₃O and a molecular weight of 176.14 g/mol. Its IUPAC name is 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: WXRNCOBGAGXIOF-UHFFFAOYSA-N
• PubChem CID: 45080787
• Molecular Formula: C₈H₇F₃O
• Molecular Weight: 176.14 g/mol
• Exact Mass: 176.04
• IUPAC Name: 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanone
• SMILES: O=C(C1=CCC=CC1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,5H,3-4H2
• InChIKey: WXRNCOBGAGXIOF-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.14
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of WXRNCOBGAGXIOF-UHFFFAOYSA-N?

The IUPAC name of WXRNCOBGAGXIOF-UHFFFAOYSA-N (CID 45080787) is 1-cyclohexa-1,4-dien-1-yl-2,2,2-trifluoroethanone.

What is the SMILES notation for WXRNCOBGAGXIOF-UHFFFAOYSA-N?

The canonical SMILES for WXRNCOBGAGXIOF-UHFFFAOYSA-N is O=C(C1=CCC=CC1)C(F)(F)F.

What is the InChIKey of WXRNCOBGAGXIOF-UHFFFAOYSA-N?

The InChIKey is WXRNCOBGAGXIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-2,5H,3-4H2.

What are the key properties of WXRNCOBGAGXIOF-UHFFFAOYSA-N?

WXRNCOBGAGXIOF-UHFFFAOYSA-N has a molecular weight of 176.14 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for WXRNCOBGAGXIOF-UHFFFAOYSA-N is sourced from PubChem (CID 45080787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 45080787 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.