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

C21H23F3N2OS — CID 67584637

IUPAC(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(SC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C21H23F3N2OS/c22-21(23,24)28-18-12-16-8-10-27-20(16)17(13-18)11-15-7-4-9-26(25)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,25H2/t15-,19+/m0/s1
InChIKeyQNRRVBSZYSTONA-HNAYVOBHSA-N
MW408.49 g/mol
LogP5.10
Rot. Bonds4

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

(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine (PubChem CID 67584637) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
PubChem CID67584637
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine
SMILESNN1CCC[C@@H](Cc2cc(SC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
InChIInChI=1S/C21H23F3N2OS/c22-21(23,24)28-18-12-16-8-10-27-20(16)17(13-18)11-15-7-4-9-26(25)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,25H2/t15-,19+/m0/s1
InChIKeyQNRRVBSZYSTONA-HNAYVOBHSA-N
XLogP5.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.10
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-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine?
The IUPAC name of (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine (CID 67584637) is (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine.
What is the SMILES notation for (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine?
The canonical SMILES for (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine is NN1CCC[C@@H](Cc2cc(SC(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine?
The InChIKey is QNRRVBSZYSTONA-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c22-21(23,24)28-18-12-16-8-10-27-20(16)17(13-18)11-15-7-4-9-26(25)19(15)14-5-2-1-3-6-14/h1-3,5-6,12-13,15,19H,4,7-11,25H2/t15-,19+/m0/s1.
What are the key properties of (2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine?
(2S,3S)-2-phenyl-3-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine has a molecular weight of 408.49 g/mol, XLogP of 5.10, 4 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-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine is sourced from PubChem (CID 67584637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).