1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride

C6H13ClF3N5 — CID 88836714

IUPAC1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCCN/C(N=C(N)N)=N\CC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N5.ClH/c1-2-12-5(14-4(10)11)13-3-6(7,8)9;/h2-3H2,1H3,(H5,10,11,12,13,14);1H
InChIKeyMYLLYXIGHHQHDG-UHFFFAOYSA-N
MW247.65 g/mol
LogP0.21
Rot. Bonds2

About 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride

1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 88836714) has the molecular formula C6H13ClF3N5 and a molecular weight of 247.65 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID88836714
Molecular FormulaC6H13ClF3N5
Molecular Weight247.65 g/mol
Exact Mass247.08
IUPAC Name1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCCN/C(N=C(N)N)=N\CC(F)(F)F.Cl
InChIInChI=1S/C6H12F3N5.ClH/c1-2-12-5(14-4(10)11)13-3-6(7,8)9;/h2-3H2,1H3,(H5,10,11,12,13,14);1H
InChIKeyMYLLYXIGHHQHDG-UHFFFAOYSA-N
XLogP0.21
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride (CID 88836714) is 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride is CCN/C(N=C(N)N)=N\CC(F)(F)F.Cl.
What is the InChIKey of 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is MYLLYXIGHHQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5.ClH/c1-2-12-5(14-4(10)11)13-3-6(7,8)9;/h2-3H2,1H3,(H5,10,11,12,13,14);1H.
What are the key properties of 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 247.65 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-ethyl-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 88836714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).