3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine

C24H26F3NO4 — CID 11712055

IUPAC3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCC(Nc3cccc(C(F)(F)F)c3)CC2)OO1
InChIInChI=1S/C24H26F3NO4/c1-16(17-6-8-21(29-2)9-7-17)22-15-30-23(32-31-22)12-10-19(11-13-23)28-20-5-3-4-18(14-20)24(25,26)27/h3-9,14,19,22,28H,1,10-13,15H2,2H3
InChIKeyULPSIRIYEGTGEV-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.83
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine

3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine (PubChem CID 11712055) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine
PubChem CID11712055
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCC(Nc3cccc(C(F)(F)F)c3)CC2)OO1
InChIInChI=1S/C24H26F3NO4/c1-16(17-6-8-21(29-2)9-7-17)22-15-30-23(32-31-22)12-10-19(11-13-23)28-20-5-3-4-18(14-20)24(25,26)27/h3-9,14,19,22,28H,1,10-13,15H2,2H3
InChIKeyULPSIRIYEGTGEV-UHFFFAOYSA-N
XLogP5.83
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The IUPAC name of 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine (CID 11712055) is 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The canonical SMILES for 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine is C=C(c1ccc(OC)cc1)C1COC2(CCC(Nc3cccc(C(F)(F)F)c3)CC2)OO1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The InChIKey is ULPSIRIYEGTGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-16(17-6-8-21(29-2)9-7-17)22-15-30-23(32-31-22)12-10-19(11-13-23)28-20-5-3-4-18(14-20)24(25,26)27/h3-9,14,19,22,28H,1,10-13,15H2,2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine?
3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine has a molecular weight of 449.47 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)ethenyl]-N-[3-(trifluoromethyl)phenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 11712055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).