2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C18H19F4NO5 — CID 139599536

IUPAC2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC12CCOCC2
InChIInChI=1S/C18H19F4NO5/c19-16(20)18(21,22)28-13-4-2-1-3-11(13)14(24)23-9-12(15(25)26)17(10-23)5-7-27-8-6-17/h1-4,12,16H,5-10H2,(H,25,26)
InChIKeyOKUXOQVLQTVYHH-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139599536) has the molecular formula C18H19F4NO5 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139599536
Molecular FormulaC18H19F4NO5
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC12CCOCC2
InChIInChI=1S/C18H19F4NO5/c19-16(20)18(21,22)28-13-4-2-1-3-11(13)14(24)23-9-12(15(25)26)17(10-23)5-7-27-8-6-17/h1-4,12,16H,5-10H2,(H,25,26)
InChIKeyOKUXOQVLQTVYHH-UHFFFAOYSA-N
XLogP2.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139599536) is 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(C(=O)c2ccccc2OC(F)(F)C(F)F)CC12CCOCC2.
What is the InChIKey of 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is OKUXOQVLQTVYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4NO5/c19-16(20)18(21,22)28-13-4-2-1-3-11(13)14(24)23-9-12(15(25)26)17(10-23)5-7-27-8-6-17/h1-4,12,16H,5-10H2,(H,25,26).
What are the key properties of 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 405.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139599536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).