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

C6H12F3N5 — CID 83031652

IUPAC3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)CC(F)(F)F
InChIInChI=1S/C6H12F3N5/c1-2-14(3-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13)
InChIKeyOZCLHKCIVRZOBY-UHFFFAOYSA-N
MW211.19 g/mol
LogP0.08
Rot. Bonds2

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

3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 83031652) has the molecular formula C6H12F3N5 and a molecular weight of 211.19 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID83031652
Molecular FormulaC6H12F3N5
Molecular Weight211.19 g/mol
Exact Mass211.10
IUPAC Name3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)CC(F)(F)F
InChIInChI=1S/C6H12F3N5/c1-2-14(3-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13)
InChIKeyOZCLHKCIVRZOBY-UHFFFAOYSA-N
XLogP0.08
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.08
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 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine (CID 83031652) is 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine is [H]/N=C(\N=C(N)N)N(CC)CC(F)(F)F.
What is the InChIKey of 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is OZCLHKCIVRZOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N5/c1-2-14(3-6(7,8)9)5(12)13-4(10)11/h2-3H2,1H3,(H5,10,11,12,13).
What are the key properties of 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 211.19 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 83031652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).