2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one

C21H28F3NO3 — CID 58230166

IUPAC2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)c1ccc(N2CCC3(CCC(C(O)(O)C(F)(F)F)CC3)C2=O)cc1
InChIInChI=1S/C21H28F3NO3/c1-18(2,3)14-4-6-16(7-5-14)25-13-12-19(17(25)26)10-8-15(9-11-19)20(27,28)21(22,23)24/h4-7,15,27-28H,8-13H2,1-3H3
InChIKeyFUCWTKJJFDLHEX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.14
Rot. Bonds2

About 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one

2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one (PubChem CID 58230166) has the molecular formula C21H28F3NO3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one
PubChem CID58230166
Molecular FormulaC21H28F3NO3
Molecular Weight399.45 g/mol
Exact Mass399.20
IUPAC Name2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one
SMILESCC(C)(C)c1ccc(N2CCC3(CCC(C(O)(O)C(F)(F)F)CC3)C2=O)cc1
InChIInChI=1S/C21H28F3NO3/c1-18(2,3)14-4-6-16(7-5-14)25-13-12-19(17(25)26)10-8-15(9-11-19)20(27,28)21(22,23)24/h4-7,15,27-28H,8-13H2,1-3H3
InChIKeyFUCWTKJJFDLHEX-UHFFFAOYSA-N
XLogP4.14
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one (CID 58230166) is 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one is CC(C)(C)c1ccc(N2CCC3(CCC(C(O)(O)C(F)(F)F)CC3)C2=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one?
The InChIKey is FUCWTKJJFDLHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO3/c1-18(2,3)14-4-6-16(7-5-14)25-13-12-19(17(25)26)10-8-15(9-11-19)20(27,28)21(22,23)24/h4-7,15,27-28H,8-13H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one?
2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one has a molecular weight of 399.45 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-8-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 58230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).