1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C18H18F3NO — CID 171093106

IUPAC1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(/C=C/c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C18H18F3NO/c1-2-16(23)22-11-17(12-22)9-14(10-17)4-3-13-5-7-15(8-6-13)18(19,20)21/h2-8,14H,1,9-12H2/b4-3+
InChIKeyUEIHEMFIPPJRLS-ONEGZZNKSA-N
MW321.34 g/mol
LogP4.14
Rot. Bonds3

About 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 171093106) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID171093106
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(/C=C/c3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C18H18F3NO/c1-2-16(23)22-11-17(12-22)9-14(10-17)4-3-13-5-7-15(8-6-13)18(19,20)21/h2-8,14H,1,9-12H2/b4-3+
InChIKeyUEIHEMFIPPJRLS-ONEGZZNKSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 171093106) is 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(/C=C/c3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is UEIHEMFIPPJRLS-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-2-16(23)22-11-17(12-22)9-14(10-17)4-3-13-5-7-15(8-6-13)18(19,20)21/h2-8,14H,1,9-12H2/b4-3+.
What are the key properties of 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 321.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171093106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).