[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium

C6H7F3N3+ — CID 123934819

IUPAC[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium
SMILESC#[N+]C(=C/N=C(\C)N)C(F)(F)F
InChIInChI=1S/C6H7F3N3/c1-4(10)12-3-5(11-2)6(7,8)9/h2-3H,1H3,(H2,10,12)/q+1
InChIKeyPVTVAMWHZPHZTM-UHFFFAOYSA-N
MW178.14 g/mol
LogP1.73
Rot. Bonds1

About [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium

[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium (PubChem CID 123934819) has the molecular formula C6H7F3N3+ and a molecular weight of 178.14 g/mol. Its IUPAC name is [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium.

Molecular Properties

Compound Name[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium
PubChem CID123934819
Molecular FormulaC6H7F3N3+
Molecular Weight178.14 g/mol
Exact Mass178.06
IUPAC Name[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium
SMILESC#[N+]C(=C/N=C(\C)N)C(F)(F)F
InChIInChI=1S/C6H7F3N3/c1-4(10)12-3-5(11-2)6(7,8)9/h2-3H,1H3,(H2,10,12)/q+1
InChIKeyPVTVAMWHZPHZTM-UHFFFAOYSA-N
XLogP1.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium?
The IUPAC name of [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium (CID 123934819) is [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium.
What is the SMILES notation for [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium?
The canonical SMILES for [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium is C#[N+]C(=C/N=C(\C)N)C(F)(F)F.
What is the InChIKey of [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium?
The InChIKey is PVTVAMWHZPHZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N3/c1-4(10)12-3-5(11-2)6(7,8)9/h2-3H,1H3,(H2,10,12)/q+1.
What are the key properties of [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium?
[1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium has a molecular weight of 178.14 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-aminoethylideneamino)-3,3,3-trifluoroprop-1-en-2-yl]-methylidyneazanium is sourced from PubChem (CID 123934819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).