[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate

C25H27ClF4N2O4 — CID 69316322

About [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 69316322) has the molecular formula C25H27ClF4N2O4 and a molecular weight of 530.95 g/mol. Its IUPAC name is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate
• PubChem CID: 69316322
• Molecular Formula: C25H27ClF4N2O4
• Molecular Weight: 530.95 g/mol
• Exact Mass: 530.16
• IUPAC Name: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate
• SMILES: C[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)Nc1cc(F)ccc1-c1cccc(Cl)c1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H26ClFN2O2.C2HF3O2/c1-27(2)19-7-8-20(27)11-15(10-19)14-29-23(28)26-22-13-18(25)6-9-21(22)16-4-3-5-17(24)12-16;3-2(4,5)1(6)7/h3-6,9,12-13,15,19-20H,7-8,10-11,14H2,1-2H3;(H,6,7)/t15?,19-,20+
• InChIKey: FIBQWOKMPXMKNO-VOLISPCGSA-N
• XLogP: 5.01
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate?

The IUPAC name of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate (CID 69316322) is [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate is C[N+]1(C)[C@@H]2CC[C@H]1CC(COC(=O)Nc1cc(F)ccc1-c1cccc(Cl)c1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate?

The InChIKey is FIBQWOKMPXMKNO-VOLISPCGSA-N. The full InChI is InChI=1S/C23H26ClFN2O2.C2HF3O2/c1-27(2)19-7-8-20(27)11-15(10-19)14-29-23(28)26-22-13-18(25)6-9-21(22)16-4-3-5-17(24)12-16;3-2(4,5)1(6)7/h3-6,9,12-13,15,19-20H,7-8,10-11,14H2,1-2H3;(H,6,7)/t15?,19-,20+;.

What are the key properties of [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate?

[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 530.95 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 69316322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).