dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate

C42H56F7K2N5O11 — CID 163416756

About dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate

dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate (PubChem CID 163416756) has the molecular formula C42H56F7K2N5O11 and a molecular weight of 1018.12 g/mol. Its IUPAC name is dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
• PubChem CID: 163416756
• Molecular Formula: C42H56F7K2N5O11
• Molecular Weight: 1018.12 g/mol
• Exact Mass: 1017.31
• IUPAC Name: dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate
• SMILES: CC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.[H-].[K+].[K+]
• InChI: InChI=1S/C20H26F3N3O4.C14H25NO2.C7H3F4NO2.CH2O3.2K.H/c1-18(2,3)30-17(27)24-13-11-19(12-13)6-8-25(9-7-19)16-5-4-14(26(28)29)10-15(16)20(21,22)23;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;2-1-4-3;;;/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,27);11H,4-10H2,1-3H3,(H,15,16);1-3H;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: LIRRXGUKEYUYOA-UHFFFAOYSA-M
• XLogP: 3.82
• TPSA: 215.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.12
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?

The IUPAC name of dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate (CID 163416756) is dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate.

What is the SMILES notation for dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?

The canonical SMILES for dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate is CC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?

The InChIKey is LIRRXGUKEYUYOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26F3N3O4.C14H25NO2.C7H3F4NO2.CH2O3.2K.H/c1-18(2,3)30-17(27)24-13-11-19(12-13)6-8-25(9-7-19)16-5-4-14(26(28)29)10-15(16)20(21,22)23;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;2-1-4-3;;;/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,24,27);11H,4-10H2,1-3H3,(H,15,16);1-3H;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate?

dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate has a molecular weight of 1018.12 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl N-[7-[4-nitro-2-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitro-2-(trifluoromethyl)benzene;hydride;oxido formate is sourced from PubChem (CID 163416756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).