8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene

C24H26F3NO — CID 69124239

IUPAC8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene
SMILESFC(F)(F)c1ccc(C2=NOC3(CCCCCC(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C24H26F3NO/c25-24(26,27)21-12-10-20(11-13-21)22-17-23(29-28-22)15-6-2-5-9-19(14-16-23)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,19H,2,5-6,9,14-17H2
InChIKeyVDJPVPZGLLCCOW-UHFFFAOYSA-N
MW401.47 g/mol
LogP7.10
Rot. Bonds2

About 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene

8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene (PubChem CID 69124239) has the molecular formula C24H26F3NO and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene.

Molecular Properties

Compound Name8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene
PubChem CID69124239
Molecular FormulaC24H26F3NO
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene
SMILESFC(F)(F)c1ccc(C2=NOC3(CCCCCC(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C24H26F3NO/c25-24(26,27)21-12-10-20(11-13-21)22-17-23(29-28-22)15-6-2-5-9-19(14-16-23)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,19H,2,5-6,9,14-17H2
InChIKeyVDJPVPZGLLCCOW-UHFFFAOYSA-N
XLogP7.10
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene?
The IUPAC name of 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene (CID 69124239) is 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene.
What is the SMILES notation for 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene?
The canonical SMILES for 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene is FC(F)(F)c1ccc(C2=NOC3(CCCCCC(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene?
The InChIKey is VDJPVPZGLLCCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO/c25-24(26,27)21-12-10-20(11-13-21)22-17-23(29-28-22)15-6-2-5-9-19(14-16-23)18-7-3-1-4-8-18/h1,3-4,7-8,10-13,19H,2,5-6,9,14-17H2.
What are the key properties of 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene?
8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene has a molecular weight of 401.47 g/mol, XLogP of 7.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2-azaspiro[4.8]tridec-2-ene is sourced from PubChem (CID 69124239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).