2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

C21H26FNO2S — CID 155054284

IUPAC2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21-/m1/s1
InChIKeyZJABXICBTCIMFX-NHCUHLMSSA-N
MW375.51 g/mol
LogP4.27
Rot. Bonds6

About 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 155054284) has the molecular formula C21H26FNO2S and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID155054284
Molecular FormulaC21H26FNO2S
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21-/m1/s1
InChIKeyZJABXICBTCIMFX-NHCUHLMSSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (CID 155054284) is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is Fc1ccc([C@]2(CCNCc3cccs3)CCO[C@]3(CCOC3)C2)cc1.
What is the InChIKey of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is ZJABXICBTCIMFX-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H26FNO2S/c22-18-5-3-17(4-6-18)20(7-10-23-14-19-2-1-13-26-19)8-12-25-21(15-20)9-11-24-16-21/h1-6,13,23H,7-12,14-16H2/t20-,21-/m1/s1.
What are the key properties of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 375.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 155054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).