2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine

C26H26F3NO2S — CID 70166391

IUPAC2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine
SMILESO=S(=O)(c1ccc2c(c1)CC[C@@H](CNCCc1ccccc1)[C@H]2c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO2S/c27-26(28,29)33(31,32)23-13-14-24-21(17-23)11-12-22(25(24)20-9-5-2-6-10-20)18-30-16-15-19-7-3-1-4-8-19/h1-10,13-14,17,22,25,30H,11-12,15-16,18H2/t22-,25+/m0/s1
InChIKeyFBQXYFXHIJESDK-WIOPSUGQSA-N
MW473.56 g/mol
LogP5.51
Rot. Bonds7

About 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine

2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine (PubChem CID 70166391) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine
PubChem CID70166391
Molecular FormulaC26H26F3NO2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine
SMILESO=S(=O)(c1ccc2c(c1)CC[C@@H](CNCCc1ccccc1)[C@H]2c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO2S/c27-26(28,29)33(31,32)23-13-14-24-21(17-23)11-12-22(25(24)20-9-5-2-6-10-20)18-30-16-15-19-7-3-1-4-8-19/h1-10,13-14,17,22,25,30H,11-12,15-16,18H2/t22-,25+/m0/s1
InChIKeyFBQXYFXHIJESDK-WIOPSUGQSA-N
XLogP5.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine?
The IUPAC name of 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine (CID 70166391) is 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine is O=S(=O)(c1ccc2c(c1)CC[C@@H](CNCCc1ccccc1)[C@H]2c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine?
The InChIKey is FBQXYFXHIJESDK-WIOPSUGQSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c27-26(28,29)33(31,32)23-13-14-24-21(17-23)11-12-22(25(24)20-9-5-2-6-10-20)18-30-16-15-19-7-3-1-4-8-19/h1-10,13-14,17,22,25,30H,11-12,15-16,18H2/t22-,25+/m0/s1.
What are the key properties of 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine?
2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine has a molecular weight of 473.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[(1S,2R)-1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine is sourced from PubChem (CID 70166391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).