2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone

C16H20F3NO2 — CID 5053639

IUPAC2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone
SMILESO=C(N1CC23C=CC(CC2CC12CCCCC2)O3)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)13(21)20-10-15-7-4-12(22-15)8-11(15)9-14(20)5-2-1-3-6-14/h4,7,11-12H,1-3,5-6,8-10H2
InChIKeyBVTSSCUBMWQVDQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.20
Rot. Bonds

About 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone

2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone (PubChem CID 5053639) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone
PubChem CID5053639
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Name2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone
SMILESO=C(N1CC23C=CC(CC2CC12CCCCC2)O3)C(F)(F)F
InChIInChI=1S/C16H20F3NO2/c17-16(18,19)13(21)20-10-15-7-4-12(22-15)8-11(15)9-14(20)5-2-1-3-6-14/h4,7,11-12H,1-3,5-6,8-10H2
InChIKeyBVTSSCUBMWQVDQ-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone?
The IUPAC name of 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone (CID 5053639) is 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone is O=C(N1CC23C=CC(CC2CC12CCCCC2)O3)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone?
The InChIKey is BVTSSCUBMWQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c17-16(18,19)13(21)20-10-15-7-4-12(22-15)8-11(15)9-14(20)5-2-1-3-6-14/h4,7,11-12H,1-3,5-6,8-10H2.
What are the key properties of 2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone?
2,2,2-trifluoro-1-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone has a molecular weight of 315.34 g/mol, XLogP of 3.20, 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-spiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-ylethanone is sourced from PubChem (CID 5053639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).