2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C20H16ClF3O3 — CID 4130544

About 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 4130544) has the molecular formula C20H16ClF3O3 and a molecular weight of 396.79 g/mol. Its IUPAC name is 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
• PubChem CID: 4130544
• Molecular Formula: C20H16ClF3O3
• Molecular Weight: 396.79 g/mol
• Exact Mass: 396.07
• IUPAC Name: 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
• SMILES: CC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1
• InChI: InChI=1S/C20H16ClF3O3/c1-19(2)9-16(25)14(17(26)10-19)8-12-4-6-18(27-12)13-7-11(20(22,23)24)3-5-15(13)21/h3-8H,9-10H2,1-2H3
• InChIKey: ACDGSVRYBAJMES-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 47.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.79
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?

The IUPAC name of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 4130544) is 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

What is the SMILES notation for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?

The canonical SMILES for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1.

What is the InChIKey of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?

The InChIKey is ACDGSVRYBAJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O3/c1-19(2)9-16(25)14(17(26)10-19)8-12-4-6-18(27-12)13-7-11(20(22,23)24)3-5-15(13)21/h3-8H,9-10H2,1-2H3.

What are the key properties of 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?

2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 396.79 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 4130544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).