(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine

C12H15F3N4 — CID 88958457

IUPAC(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine
SMILESC=C1C(/C=C/N(C)C)=CC=NN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C12H15F3N4/c1-9-10(6-8-18(3)4)5-7-17-19(9)11(16-2)12(13,14)15/h5-8H,1H2,2-4H3/b8-6+,16-11+
InChIKeyNJQYQAANAPIDBW-IAPFJDDYSA-N
MW272.27 g/mol
LogP2.39
Rot. Bonds2

About (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine

(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine (PubChem CID 88958457) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine
PubChem CID88958457
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine
SMILESC=C1C(/C=C/N(C)C)=CC=NN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C12H15F3N4/c1-9-10(6-8-18(3)4)5-7-17-19(9)11(16-2)12(13,14)15/h5-8H,1H2,2-4H3/b8-6+,16-11+
InChIKeyNJQYQAANAPIDBW-IAPFJDDYSA-N
XLogP2.39
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine?
The IUPAC name of (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine (CID 88958457) is (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine.
What is the SMILES notation for (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine?
The canonical SMILES for (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine is C=C1C(/C=C/N(C)C)=CC=NN1/C(=N/C)C(F)(F)F.
What is the InChIKey of (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine?
The InChIKey is NJQYQAANAPIDBW-IAPFJDDYSA-N. The full InChI is InChI=1S/C12H15F3N4/c1-9-10(6-8-18(3)4)5-7-17-19(9)11(16-2)12(13,14)15/h5-8H,1H2,2-4H3/b8-6+,16-11+.
What are the key properties of (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine?
(E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine has a molecular weight of 272.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-2-[3-methylidene-2-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyridazin-4-yl]ethenamine is sourced from PubChem (CID 88958457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).