5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one

C15H13F4NO2 — CID 126837198

IUPAC5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one
SMILESO=C1CCN(C(=O)c2cc(F)c(F)c(F)c2F)C2(CCC2)C1
InChIInChI=1S/C15H13F4NO2/c16-10-6-9(11(17)13(19)12(10)18)14(22)20-5-2-8(21)7-15(20)3-1-4-15/h6H,1-5,7H2
InChIKeyRMXPBELZSBFDBI-UHFFFAOYSA-N
MW315.27 g/mol
LogP2.97
Rot. Bonds1

About 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one

5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one (PubChem CID 126837198) has the molecular formula C15H13F4NO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one.

Molecular Properties

Compound Name5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one
PubChem CID126837198
Molecular FormulaC15H13F4NO2
Molecular Weight315.27 g/mol
Exact Mass315.09
IUPAC Name5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one
SMILESO=C1CCN(C(=O)c2cc(F)c(F)c(F)c2F)C2(CCC2)C1
InChIInChI=1S/C15H13F4NO2/c16-10-6-9(11(17)13(19)12(10)18)14(22)20-5-2-8(21)7-15(20)3-1-4-15/h6H,1-5,7H2
InChIKeyRMXPBELZSBFDBI-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one?
The IUPAC name of 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one (CID 126837198) is 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one.
What is the SMILES notation for 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one?
The canonical SMILES for 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one is O=C1CCN(C(=O)c2cc(F)c(F)c(F)c2F)C2(CCC2)C1.
What is the InChIKey of 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one?
The InChIKey is RMXPBELZSBFDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO2/c16-10-6-9(11(17)13(19)12(10)18)14(22)20-5-2-8(21)7-15(20)3-1-4-15/h6H,1-5,7H2.
What are the key properties of 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one?
5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one has a molecular weight of 315.27 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one is sourced from PubChem (CID 126837198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).