[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine

C16H22F3NO4 — CID 146927018

About [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine

[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine (PubChem CID 146927018) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine.

Molecular Properties

• Compound Name: [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine
• PubChem CID: 146927018
• Molecular Formula: C16H22F3NO4
• Molecular Weight: 349.35 g/mol
• Exact Mass: 349.15
• IUPAC Name: [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine
• SMILES: C[C@@H]1CC[C@H]2C(CN)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C16H22F3NO4/c1-8-3-4-11-9(7-20)12(16(17,18)19)21-13-15(11)10(8)5-6-14(2,22-13)23-24-15/h8,10-11,13H,3-7,20H2,1-2H3/t8-,10?,11+,13-,14-,15-/m1/s1
• InChIKey: AEGUSMIAYHPVLD-CYUPAICHSA-N
• XLogP: 3.01
• TPSA: 62.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.35
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine?

The IUPAC name of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine (CID 146927018) is [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine.

What is the SMILES notation for [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine?

The canonical SMILES for [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine is C[C@@H]1CC[C@H]2C(CN)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.

What is the InChIKey of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine?

The InChIKey is AEGUSMIAYHPVLD-CYUPAICHSA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-8-3-4-11-9(7-20)12(16(17,18)19)21-13-15(11)10(8)5-6-14(2,22-13)23-24-15/h8,10-11,13H,3-7,20H2,1-2H3/t8-,10?,11+,13-,14-,15-/m1/s1.

What are the key properties of [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine?

[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine has a molecular weight of 349.35 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methanamine is sourced from PubChem (CID 146927018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).