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

C22H25F3N2OS — CID 67585574

IUPAC(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(SCC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C22H25F3N2OS/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/t16-,20+/m0/s1
InChIKeyXHCIPVBYQPVJPF-OXJNMPFZSA-N
MW422.52 g/mol
LogP5.15
Rot. Bonds5

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

(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine (PubChem CID 67585574) has the molecular formula C22H25F3N2OS and a molecular weight of 422.52 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.

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
PubChem CID67585574
Molecular FormulaC22H25F3N2OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(SCC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C22H25F3N2OS/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/t16-,20+/m0/s1
InChIKeyXHCIPVBYQPVJPF-OXJNMPFZSA-N
XLogP5.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
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 (CID 67585574) is (2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine.
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?
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 is 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?
The InChIKey is XHCIPVBYQPVJPF-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H25F3N2OS/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/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?
(2S,3S)-2-phenyl-3-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine has a molecular weight of 422.52 g/mol, XLogP of 5.15, 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 is sourced from PubChem (CID 67585574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).