9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione

C23H26F3NO2 — CID 139425406

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(CC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H26F3NO2/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(28)12-22(13-19(21)29)6-8-27(9-7-22)14-23(24,25)26/h10-11,21H,6-9,12-14H2,1-3H3
InChIKeyOFNTZYNKYUTSDO-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.33
Rot. Bonds2

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139425406) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139425406
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(CC(F)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C23H26F3NO2/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(28)12-22(13-19(21)29)6-8-27(9-7-22)14-23(24,25)26/h10-11,21H,6-9,12-14H2,1-3H3
InChIKeyOFNTZYNKYUTSDO-UHFFFAOYSA-N
XLogP4.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139425406) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(CC(F)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is OFNTZYNKYUTSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-4-5-17-10-15(2)20(16(3)11-17)21-18(28)12-22(13-19(21)29)6-8-27(9-7-22)14-23(24,25)26/h10-11,21H,6-9,12-14H2,1-3H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 405.46 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139425406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).