2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone

C17H22F3NO2 — CID 7078727

IUPAC2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone
SMILESO=C(N1C[C@]23C=C[C@H](C[C@H]2CC12CCCCCC2)O3)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14(22)21-11-16-8-5-13(23-16)9-12(16)10-15(21)6-3-1-2-4-7-15/h5,8,12-13H,1-4,6-7,9-11H2/t12-,13+,16+/m0/s1
InChIKeyZPQKAJRADSHHCE-WOSRLPQWSA-N
MW329.36 g/mol
LogP3.59
Rot. Bonds

About 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone

2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone (PubChem CID 7078727) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone
PubChem CID7078727
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone
SMILESO=C(N1C[C@]23C=C[C@H](C[C@H]2CC12CCCCCC2)O3)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14(22)21-11-16-8-5-13(23-16)9-12(16)10-15(21)6-3-1-2-4-7-15/h5,8,12-13H,1-4,6-7,9-11H2/t12-,13+,16+/m0/s1
InChIKeyZPQKAJRADSHHCE-WOSRLPQWSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone (CID 7078727) is 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone is O=C(N1C[C@]23C=C[C@H](C[C@H]2CC12CCCCCC2)O3)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone?
The InChIKey is ZPQKAJRADSHHCE-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)14(22)21-11-16-8-5-13(23-16)9-12(16)10-15(21)6-3-1-2-4-7-15/h5,8,12-13H,1-4,6-7,9-11H2/t12-,13+,16+/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone?
2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1R,6R,8S)-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cycloheptane]-3-yl]ethanone is sourced from PubChem (CID 7078727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).