(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride

C22H26ClF3N2OS — CID 67585573

About (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride

(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride (PubChem CID 67585573) has the molecular formula C22H26ClF3N2OS and a molecular weight of 458.98 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
• PubChem CID: 67585573
• Molecular Formula: C22H26ClF3N2OS
• Molecular Weight: 458.98 g/mol
• Exact Mass: 458.14
• IUPAC Name: (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
• SMILES: Cl.NN1CCC[C@@H](Cc2cc(SCC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
• InChI: InChI=1S/C22H25F3N2OS.ClH/c23-22(24,25)14-29-19-12-17-8-10-28-21(17)18(13-19)11-16-7-4-9-27(26)20(16)15-5-2-1-3-6-15;/h1-3,5-6,12-13,16,20H,4,7-11,14,26H2;1H/t16-,20+;/m0./s1
• InChIKey: AFYXLCDMXOBZED-VASSOYJASA-N
• XLogP: 5.57
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.98
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The IUPAC name of (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride (CID 67585573) is (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride.

What is the SMILES notation for (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The canonical SMILES for (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride is Cl.NN1CCC[C@@H](Cc2cc(SCC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The InChIKey is AFYXLCDMXOBZED-VASSOYJASA-N. The full InChI is InChI=1S/C22H25F3N2OS.ClH/c23-22(24,25)14-29-19-12-17-8-10-28-21(17)18(13-19)11-16-7-4-9-27(26)20(16)15-5-2-1-3-6-15;/h1-3,5-6,12-13,16,20H,4,7-11,14,26H2;1H/t16-,20+;/m0./s1.

What are the key properties of (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride has a molecular weight of 458.98 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride is sourced from PubChem (CID 67585573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).