2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]

C15H20FNO3 — CID 166734148

IUPAC2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]
SMILESCOCCOc1cc(F)c2c(c1)OC21CCN(C)CC1
InChIInChI=1S/C15H20FNO3/c1-17-5-3-15(4-6-17)14-12(16)9-11(10-13(14)20-15)19-8-7-18-2/h9-10H,3-8H2,1-2H3
InChIKeyJQOCRTQHSTTWED-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.16
Rot. Bonds4

About 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]

2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine] (PubChem CID 166734148) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine].

Molecular Properties

Compound Name2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]
PubChem CID166734148
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]
SMILESCOCCOc1cc(F)c2c(c1)OC21CCN(C)CC1
InChIInChI=1S/C15H20FNO3/c1-17-5-3-15(4-6-17)14-12(16)9-11(10-13(14)20-15)19-8-7-18-2/h9-10H,3-8H2,1-2H3
InChIKeyJQOCRTQHSTTWED-UHFFFAOYSA-N
XLogP2.16
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
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-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]?
The IUPAC name of 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine] (CID 166734148) is 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine].
What is the SMILES notation for 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]?
The canonical SMILES for 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine] is COCCOc1cc(F)c2c(c1)OC21CCN(C)CC1.
What is the InChIKey of 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]?
The InChIKey is JQOCRTQHSTTWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-17-5-3-15(4-6-17)14-12(16)9-11(10-13(14)20-15)19-8-7-18-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine]?
2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine] has a molecular weight of 281.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-methoxyethoxy)-1'-methylspiro[7-oxabicyclo[4.2.0]octa-1(6),2,4-triene-8,4'-piperidine] is sourced from PubChem (CID 166734148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).