(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine

C7H9F3N2 — CID 130413505

IUPAC(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine
SMILESC=N/C=C\C(C)=N\CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-6(3-4-11-2)12-5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3-,12-6+
InChIKeyMPNGDXPABVHBLJ-PRIXUFLXSA-N
MW178.16 g/mol
LogP2.22
Rot. Bonds3

About (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine

(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine (PubChem CID 130413505) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine.

Molecular Properties

Compound Name(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine
PubChem CID130413505
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine
SMILESC=N/C=C\C(C)=N\CC(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-6(3-4-11-2)12-5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3-,12-6+
InChIKeyMPNGDXPABVHBLJ-PRIXUFLXSA-N
XLogP2.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine?
The IUPAC name of (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine (CID 130413505) is (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine.
What is the SMILES notation for (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine?
The canonical SMILES for (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine is C=N/C=C\C(C)=N\CC(F)(F)F.
What is the InChIKey of (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine?
The InChIKey is MPNGDXPABVHBLJ-PRIXUFLXSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-6(3-4-11-2)12-5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3-,12-6+.
What are the key properties of (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine?
(Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine has a molecular weight of 178.16 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-N-methylidene-2-N-(2,2,2-trifluoroethyl)but-3-ene-2,4-diimine is sourced from PubChem (CID 130413505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).