2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone

C13H13F3N2O — CID 141152788

IUPAC2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C=C1NCCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-4-2-9(3-5-10)11(19)8-12-17-6-1-7-18-12/h2-5,8,17-18H,1,6-7H2
InChIKeyKCPIJXMBNOEJKA-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.31
Rot. Bonds2

About 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 141152788) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID141152788
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C=C1NCCCN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)10-4-2-9(3-5-10)11(19)8-12-17-6-1-7-18-12/h2-5,8,17-18H,1,6-7H2
InChIKeyKCPIJXMBNOEJKA-UHFFFAOYSA-N
XLogP2.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 141152788) is 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(C=C1NCCCN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KCPIJXMBNOEJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)10-4-2-9(3-5-10)11(19)8-12-17-6-1-7-18-12/h2-5,8,17-18H,1,6-7H2.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 270.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 141152788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).