(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one

C20H12F9NO5 — CID 102084496

About (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one

(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one (PubChem CID 102084496) has the molecular formula C20H12F9NO5 and a molecular weight of 517.30 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one.

Molecular Properties

• Compound Name: (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one
• PubChem CID: 102084496
• Molecular Formula: C20H12F9NO5
• Molecular Weight: 517.30 g/mol
• Exact Mass: 517.06
• IUPAC Name: (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one
• SMILES: O=C1OC(C(F)(F)F)(C(F)(F)F)O[C@@]1(c1ccc(C(F)(F)F)cc1)[C@@H](C[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C20H12F9NO5/c21-17(22,23)13-8-6-12(7-9-13)16(14(10-30(32)33)11-4-2-1-3-5-11)15(31)34-18(35-16,19(24,25)26)20(27,28)29/h1-9,14H,10H2/t14-,16-/m0/s1
• InChIKey: WQGDZQJGUSWOMC-HOCLYGCPSA-N
• XLogP: 5.36
• TPSA: 78.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.30
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one?

The IUPAC name of (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one (CID 102084496) is (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one.

What is the SMILES notation for (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one?

The canonical SMILES for (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one is O=C1OC(C(F)(F)F)(C(F)(F)F)O[C@@]1(c1ccc(C(F)(F)F)cc1)[C@@H](C[N+](=O)[O-])c1ccccc1.

What is the InChIKey of (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one?

The InChIKey is WQGDZQJGUSWOMC-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H12F9NO5/c21-17(22,23)13-8-6-12(7-9-13)16(14(10-30(32)33)11-4-2-1-3-5-11)15(31)34-18(35-16,19(24,25)26)20(27,28)29/h1-9,14H,10H2/t14-,16-/m0/s1.

What are the key properties of (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one?

(5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one has a molecular weight of 517.30 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(1R)-2-nitro-1-phenylethyl]-2,2-bis(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 102084496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).