(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid

C33H30F17N3O9 — CID 165098681

About (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid

(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid (PubChem CID 165098681) has the molecular formula C33H30F17N3O9 and a molecular weight of 935.58 g/mol. Its IUPAC name is (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid
• PubChem CID: 165098681
• Molecular Formula: C33H30F17N3O9
• Molecular Weight: 935.58 g/mol
• Exact Mass: 935.17
• IUPAC Name: (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid
• SMILES: C.CC([C@H](N)C(=O)O)C(F)(F)F.CCN(CC)CC.O=C(O)[C@H](C(C(F)(F)F)C(F)(F)F)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.O=C1OC(=O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C13H3F10NO4.C8F4O3.C6H15N.C5H8F3NO2.CH4/c14-3-1-2(4(15)6(17)5(3)16)10(26)24(9(1)25)7(11(27)28)8(12(18,19)20)13(21,22)23;9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11;1-4-7(5-2)6-3;1-2(5(6,7)8)3(9)4(10)11;/h7-8H,(H,27,28);;4-6H2,1-3H3;2-3H,9H2,1H3,(H,10,11);1H4/t7-;;;2?,3-;/m0..0./s1
• InChIKey: XYENOXTVXNEIBG-BKTYGMEDSA-N
• XLogP: 7.17
• TPSA: 184.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.58
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid?

The IUPAC name of (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid (CID 165098681) is (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid.

What is the SMILES notation for (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid?

The canonical SMILES for (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid is C.CC([C@H](N)C(=O)O)C(F)(F)F.CCN(CC)CC.O=C(O)[C@H](C(C(F)(F)F)C(F)(F)F)N1C(=O)c2c(F)c(F)c(F)c(F)c2C1=O.O=C1OC(=O)c2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid?

The InChIKey is XYENOXTVXNEIBG-BKTYGMEDSA-N. The full InChI is InChI=1S/C13H3F10NO4.C8F4O3.C6H15N.C5H8F3NO2.CH4/c14-3-1-2(4(15)6(17)5(3)16)10(26)24(9(1)25)7(11(27)28)8(12(18,19)20)13(21,22)23;9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11;1-4-7(5-2)6-3;1-2(5(6,7)8)3(9)4(10)11;/h7-8H,(H,27,28);;4-6H2,1-3H3;2-3H,9H2,1H3,(H,10,11);1H4/t7-;;;2?,3-;/m0..0./s1.

What are the key properties of (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid?

(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid has a molecular weight of 935.58 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid;N,N-diethylethanamine;methane;4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione;(2S)-4,4,4-trifluoro-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 165098681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).