(3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)

C65H55F18N6O15Y3-3 — CID 159486436

About (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium) (PubChem CID 159486436) has the molecular formula C65H55F18N6O15Y3-3 and a molecular weight of 1768.86 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium).

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)
• PubChem CID: 159486436
• Molecular Formula: C65H55F18N6O15Y3-3
• Molecular Weight: 1768.86 g/mol
• Exact Mass: 1768.06
• IUPAC Name: (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)
• SMILES: CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1.CC1(C)OC(=O)CC(=O)O1.CN1CCn2c(nnc2C(F)(F)F)C1.N/C(=C\[C-]=O)Cc1cc(F)c(F)cc1F.N[C@@H](C[C-]=O)Cc1cc(F)c(F)cc1F.O=C(O)Cc1cc(F)c(F)cc1F.O=[C-]CC(=O)Cc1cc(F)c(F)cc1F.[Y].[Y].[Y]
• InChI: InChI=1S/C14H11F3O5.C10H9F3NO.C10H7F3NO.C10H6F3O2.C8H5F3O2.C7H9F3N4.C6H8O4.3Y/c1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15;2*11-8-5-10(13)9(12)4-6(8)3-7(14)1-2-15;11-8-5-10(13)9(12)4-6(8)3-7(15)1-2-14;9-5-3-7(11)6(10)1-4(5)2-8(12)13;1-13-2-3-14-5(4-13)11-12-6(14)7(8,9)10;1-6(2)9-4(7)3-5(8)10-6;;;/h3,5,18H,4H2,1-2H3;4-5,7H,1,3,14H2;1,4-5H,3,14H2;4-5H,1,3H2;1,3H,2H2,(H,12,13);2-4H2,1H3;3H2,1-2H3;;;/q;3*-1;;;;;;/b;;7-1-;;;;;;;/t;7-;;;;;;;;/m.0......../s1
• InChIKey: WNRRNDYLZTUVIL-RFFAXNOOSA-N
• XLogP: 9.76
• TPSA: 317.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.86
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)?

The IUPAC name of (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium) (CID 159486436) is (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium).

What is the SMILES notation for (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)?

The canonical SMILES for (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium) is CC1(C)OC(=O)C(=C(O)Cc2cc(F)c(F)cc2F)C(=O)O1.CC1(C)OC(=O)CC(=O)O1.CN1CCn2c(nnc2C(F)(F)F)C1.N/C(=C\[C-]=O)Cc1cc(F)c(F)cc1F.N[C@@H](C[C-]=O)Cc1cc(F)c(F)cc1F.O=C(O)Cc1cc(F)c(F)cc1F.O=[C-]CC(=O)Cc1cc(F)c(F)cc1F.[Y].[Y].[Y].

What is the InChIKey of (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)?

The InChIKey is WNRRNDYLZTUVIL-RFFAXNOOSA-N. The full InChI is InChI=1S/C14H11F3O5.C10H9F3NO.C10H7F3NO.C10H6F3O2.C8H5F3O2.C7H9F3N4.C6H8O4.3Y/c1-14(2)21-12(19)11(13(20)22-14)10(18)4-6-3-8(16)9(17)5-7(6)15;2*11-8-5-10(13)9(12)4-6(8)3-7(14)1-2-15;11-8-5-10(13)9(12)4-6(8)3-7(15)1-2-14;9-5-3-7(11)6(10)1-4(5)2-8(12)13;1-13-2-3-14-5(4-13)11-12-6(14)7(8,9)10;1-6(2)9-4(7)3-5(8)10-6;;;/h3,5,18H,4H2,1-2H3;4-5,7H,1,3,14H2;1,4-5H,3,14H2;4-5H,1,3H2;1,3H,2H2,(H,12,13);2-4H2,1H3;3H2,1-2H3;;;/q;3*-1;;;;;;/b;;7-1-;;;;;;;/t;7-;;;;;;;;/m.0......../s1.

What are the key properties of (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium)?

(3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium) has a molecular weight of 1768.86 g/mol, XLogP of 9.76, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-en-1-one;2,2-dimethyl-1,3-dioxane-4,6-dione;5-[1-hydroxy-2-(2,4,5-trifluorophenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;7-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;2-(2,4,5-trifluorophenyl)acetic acid;4-(2,4,5-trifluorophenyl)butane-1,3-dione;tris(yttrium) is sourced from PubChem (CID 159486436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).