2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride

C16H18Cl2F3N3O — CID 66816846

IUPAC2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride
SMILESCl.Cl.O=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCNCC2
InChIInChI=1S/C16H16F3N3O.2ClH/c17-16(18,19)12-3-1-2-11(10-12)4-5-13-21-14(23)15(22-13)6-8-20-9-7-15;;/h1-5,10,20H,6-9H2,(H,21,22,23);2*1H/b5-4+;;
InChIKeyZUCZASXFNLLWGT-SFKRKKMESA-N
MW396.24 g/mol
LogP3.21
Rot. Bonds2

About 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride

2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride (PubChem CID 66816846) has the molecular formula C16H18Cl2F3N3O and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride
PubChem CID66816846
Molecular FormulaC16H18Cl2F3N3O
Molecular Weight396.24 g/mol
Exact Mass395.08
IUPAC Name2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride
SMILESCl.Cl.O=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCNCC2
InChIInChI=1S/C16H16F3N3O.2ClH/c17-16(18,19)12-3-1-2-11(10-12)4-5-13-21-14(23)15(22-13)6-8-20-9-7-15;;/h1-5,10,20H,6-9H2,(H,21,22,23);2*1H/b5-4+;;
InChIKeyZUCZASXFNLLWGT-SFKRKKMESA-N
XLogP3.21
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride?
The IUPAC name of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride (CID 66816846) is 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride.
What is the SMILES notation for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride?
The canonical SMILES for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride is Cl.Cl.O=C1NC(/C=C/c2cccc(C(F)(F)F)c2)=NC12CCNCC2.
What is the InChIKey of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride?
The InChIKey is ZUCZASXFNLLWGT-SFKRKKMESA-N. The full InChI is InChI=1S/C16H16F3N3O.2ClH/c17-16(18,19)12-3-1-2-11(10-12)4-5-13-21-14(23)15(22-13)6-8-20-9-7-15;;/h1-5,10,20H,6-9H2,(H,21,22,23);2*1H/b5-4+;;.
What are the key properties of 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride?
2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride has a molecular weight of 396.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;dihydrochloride is sourced from PubChem (CID 66816846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).