2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol

C27H35F3N2O — CID 177384660

About 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol

2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol (PubChem CID 177384660) has the molecular formula C27H35F3N2O and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol.

Molecular Properties

• Compound Name: 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol
• PubChem CID: 177384660
• Molecular Formula: C27H35F3N2O
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.27
• IUPAC Name: 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol
• SMILES: CCCCCCCC(O)(/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H35F3N2O/c1-2-3-4-5-12-19-26(33,27(28,29)30)21-31-32-20-13-18-24(32)25(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,21,24-25,33H,2-5,12-13,18-20H2,1H3/b31-21+/t24-,26?/m0/s1
• InChIKey: ISXQUZWTZQKOFG-CDNNUXOXSA-N
• XLogP: 6.92
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol?

The IUPAC name of 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol (CID 177384660) is 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol.

What is the SMILES notation for 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol?

The canonical SMILES for 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol is CCCCCCCC(O)(/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)C(F)(F)F.

What is the InChIKey of 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol?

The InChIKey is ISXQUZWTZQKOFG-CDNNUXOXSA-N. The full InChI is InChI=1S/C27H35F3N2O/c1-2-3-4-5-12-19-26(33,27(28,29)30)21-31-32-20-13-18-24(32)25(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-11,14-17,21,24-25,33H,2-5,12-13,18-20H2,1H3/b31-21+/t24-,26?/m0/s1.

What are the key properties of 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol?

2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol has a molecular weight of 460.58 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(2S)-2-benzhydrylpyrrolidin-1-yl]iminomethyl]-1,1,1-trifluorononan-2-ol is sourced from PubChem (CID 177384660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).