4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

C49H32F15NO11S — CID 157475025

About 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 157475025) has the molecular formula C49H32F15NO11S and a molecular weight of 1127.83 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
• PubChem CID: 157475025
• Molecular Formula: C49H32F15NO11S
• Molecular Weight: 1127.83 g/mol
• Exact Mass: 1127.15
• IUPAC Name: 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
• SMILES: O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1.O=C(CC(=O)C(F)(F)F)c1ccccc1.O=C(CC(=O)C(F)(F)F)c1cccnc1.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C14H9F3O2.C10H7F3O2.C9H6F3NO2.C8H5F3O3.C8H5F3O2S/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-7H,8H2;1-5H,6H2;1-3,5H,4H2;2*1-3H,4H2
• InChIKey: BVMHJYNTXOWKRW-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 196.73 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.83
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The IUPAC name of 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (CID 157475025) is 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

What is the SMILES notation for 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The canonical SMILES for 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc2ccccc2c1.O=C(CC(=O)C(F)(F)F)c1ccccc1.O=C(CC(=O)C(F)(F)F)c1cccnc1.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1.

What is the InChIKey of 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

The InChIKey is BVMHJYNTXOWKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2.C10H7F3O2.C9H6F3NO2.C8H5F3O3.C8H5F3O2S/c15-14(16,17)13(19)8-12(18)11-6-5-9-3-1-2-4-10(9)7-11;11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-7H,8H2;1-5H,6H2;1-3,5H,4H2;2*1-3H,4H2.

What are the key properties of 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?

4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 1127.83 g/mol, XLogP of 12.16, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 157475025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).