2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

C22H28FNOS — CID 129158560

IUPAC2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C22H28FNOS/c23-19-7-5-18(6-8-19)21(11-13-24-16-20-4-3-15-26-20)12-14-25-22(17-21)9-1-2-10-22/h3-8,15,24H,1-2,9-14,16-17H2/t21-/m1/s1
InChIKeyGBAZTQLTELKSRN-OAQYLSRUSA-N
MW373.54 g/mol
LogP5.43
Rot. Bonds6

About 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine

2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 129158560) has the molecular formula C22H28FNOS and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID129158560
Molecular FormulaC22H28FNOS
Molecular Weight373.54 g/mol
Exact Mass373.19
IUPAC Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C22H28FNOS/c23-19-7-5-18(6-8-19)21(11-13-24-16-20-4-3-15-26-20)12-14-25-22(17-21)9-1-2-10-22/h3-8,15,24H,1-2,9-14,16-17H2/t21-/m1/s1
InChIKeyGBAZTQLTELKSRN-OAQYLSRUSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.43
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-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine (CID 129158560) is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is Fc1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is GBAZTQLTELKSRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28FNOS/c23-19-7-5-18(6-8-19)21(11-13-24-16-20-4-3-15-26-20)12-14-25-22(17-21)9-1-2-10-22/h3-8,15,24H,1-2,9-14,16-17H2/t21-/m1/s1.
What are the key properties of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine?
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 373.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 129158560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).