1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone

C20H28F3NO2 — CID 6421277

IUPAC1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)C1CCC2(CC1)CC1CC3C=CC1(CN2C(=O)C(F)(F)F)O3
InChIInChI=1S/C20H28F3NO2/c1-17(2,3)13-4-7-18(8-5-13)11-14-10-15-6-9-19(14,26-15)12-24(18)16(25)20(21,22)23/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3
InChIKeyAHCMEZYWIBXQQO-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.47
Rot. Bonds

About 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone

1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone (PubChem CID 6421277) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone
PubChem CID6421277
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Name1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)C1CCC2(CC1)CC1CC3C=CC1(CN2C(=O)C(F)(F)F)O3
InChIInChI=1S/C20H28F3NO2/c1-17(2,3)13-4-7-18(8-5-13)11-14-10-15-6-9-19(14,26-15)12-24(18)16(25)20(21,22)23/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3
InChIKeyAHCMEZYWIBXQQO-UHFFFAOYSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone (CID 6421277) is 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone is CC(C)(C)C1CCC2(CC1)CC1CC3C=CC1(CN2C(=O)C(F)(F)F)O3.
What is the InChIKey of 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is AHCMEZYWIBXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-17(2,3)13-4-7-18(8-5-13)11-14-10-15-6-9-19(14,26-15)12-24(18)16(25)20(21,22)23/h6,9,13-15H,4-5,7-8,10-12H2,1-3H3.
What are the key properties of 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone?
1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 371.44 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4'-tert-butylspiro[11-oxa-3-azatricyclo[6.2.1.01,6]undec-9-ene-4,1'-cyclohexane]-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 6421277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).