[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate

C18H20F3NO3SSe — CID 139265132

IUPAC[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESC[C@H](c1ccccc1)N(C)[C@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO3SSe/c1-13(15-9-5-4-6-10-15)22(3)14(2)16-11-7-8-12-17(16)27-25-26(23,24)18(19,20)21/h4-14H,1-3H3/t13-,14-/m1/s1
InChIKeyGZEPPHWTRGOPLU-ZIAGYGMSSA-N
MW466.38 g/mol
LogP3.55
Rot. Bonds7

About [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate

[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate (PubChem CID 139265132) has the molecular formula C18H20F3NO3SSe and a molecular weight of 466.38 g/mol. Its IUPAC name is [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate
PubChem CID139265132
Molecular FormulaC18H20F3NO3SSe
Molecular Weight466.38 g/mol
Exact Mass467.03
IUPAC Name[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate
SMILESC[C@H](c1ccccc1)N(C)[C@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H20F3NO3SSe/c1-13(15-9-5-4-6-10-15)22(3)14(2)16-11-7-8-12-17(16)27-25-26(23,24)18(19,20)21/h4-14H,1-3H3/t13-,14-/m1/s1
InChIKeyGZEPPHWTRGOPLU-ZIAGYGMSSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 53315613
Phenethylamine, N,alpha-dimethyl-N-(p-fluorobenzyl)-, hydrochloride, (+)-
CID 203653
Phenethylamine, N,alpha-dimethyl-N-(m-(trifluoromethyl)benzyl)-, hydrochloride, (+)-
CID 203655
Phenethylamine, N-benzyl-alpha-methyl-m-trifluoromethyl-, methanesulfonate
CID 3046411
1-Benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 42599957
N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
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CID 129743284

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate?
The IUPAC name of [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate (CID 139265132) is [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate.
What is the SMILES notation for [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate?
The canonical SMILES for [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate is C[C@H](c1ccccc1)N(C)[C@H](C)c1ccccc1[Se]OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate?
The InChIKey is GZEPPHWTRGOPLU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20F3NO3SSe/c1-13(15-9-5-4-6-10-15)22(3)14(2)16-11-7-8-12-17(16)27-25-26(23,24)18(19,20)21/h4-14H,1-3H3/t13-,14-/m1/s1.
What are the key properties of [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate?
[2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate has a molecular weight of 466.38 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-1-[methyl-[(1R)-1-phenylethyl]amino]ethyl]phenyl]selanyl trifluoromethanesulfonate is sourced from PubChem (CID 139265132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).