5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene

C16H18Cl3NO — CID 164676760

IUPAC5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene
SMILESClC(Cl)(Cl)C1=NC(c2ccccc2)C2(CCCCC2)CO1
InChIInChI=1S/C16H18Cl3NO/c17-16(18,19)14-20-13(12-7-3-1-4-8-12)15(11-21-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyDWBDKKWXHWYAEK-UHFFFAOYSA-N
MW346.69 g/mol
LogP5.48
Rot. Bonds1

About 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene

5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene (PubChem CID 164676760) has the molecular formula C16H18Cl3NO and a molecular weight of 346.69 g/mol. Its IUPAC name is 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene.

Molecular Properties

Compound Name5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene
PubChem CID164676760
Molecular FormulaC16H18Cl3NO
Molecular Weight346.69 g/mol
Exact Mass345.05
IUPAC Name5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene
SMILESClC(Cl)(Cl)C1=NC(c2ccccc2)C2(CCCCC2)CO1
InChIInChI=1S/C16H18Cl3NO/c17-16(18,19)14-20-13(12-7-3-1-4-8-12)15(11-21-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2
InChIKeyDWBDKKWXHWYAEK-UHFFFAOYSA-N
XLogP5.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.69
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene?
The IUPAC name of 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene (CID 164676760) is 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene.
What is the SMILES notation for 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene?
The canonical SMILES for 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene is ClC(Cl)(Cl)C1=NC(c2ccccc2)C2(CCCCC2)CO1.
What is the InChIKey of 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene?
The InChIKey is DWBDKKWXHWYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO/c17-16(18,19)14-20-13(12-7-3-1-4-8-12)15(11-21-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2.
What are the key properties of 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene?
5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene has a molecular weight of 346.69 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(trichloromethyl)-2-oxa-4-azaspiro[5.5]undec-3-ene is sourced from PubChem (CID 164676760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).