9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

C25H36F3NO — CID 142475431

IUPAC9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C25H36F3NO/c1-19(2)17-22(29-13-9-24(10-14-29)11-15-30-16-12-24)18-23(3,4)20-5-7-21(8-6-20)25(26,27)28/h5-8,17,22H,9-16,18H2,1-4H3
InChIKeyXZWMUOKBEAZSFC-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.60
Rot. Bonds5

About 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane

9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 142475431) has the molecular formula C25H36F3NO and a molecular weight of 423.56 g/mol. Its IUPAC name is 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID142475431
Molecular FormulaC25H36F3NO
Molecular Weight423.56 g/mol
Exact Mass423.27
IUPAC Name9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC2(CCOCC2)CC1
InChIInChI=1S/C25H36F3NO/c1-19(2)17-22(29-13-9-24(10-14-29)11-15-30-16-12-24)18-23(3,4)20-5-7-21(8-6-20)25(26,27)28/h5-8,17,22H,9-16,18H2,1-4H3
InChIKeyXZWMUOKBEAZSFC-UHFFFAOYSA-N
XLogP6.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.60
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 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane (CID 142475431) is 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC2(CCOCC2)CC1.
What is the InChIKey of 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is XZWMUOKBEAZSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3NO/c1-19(2)17-22(29-13-9-24(10-14-29)11-15-30-16-12-24)18-23(3,4)20-5-7-21(8-6-20)25(26,27)28/h5-8,17,22H,9-16,18H2,1-4H3.
What are the key properties of 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane?
9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 423.56 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-dimethyl-6-[4-(trifluoromethyl)phenyl]hept-2-en-4-yl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 142475431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).