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

C7H14F3N5 — CID 83031930

IUPAC3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)CC(F)(F)F
InChIInChI=1S/C7H14F3N5/c1-2-3-15(4-7(8,9)10)6(13)14-5(11)12/h2-4H2,1H3,(H5,11,12,13,14)
InChIKeyBJMHMDILJRIKRS-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.47
Rot. Bonds3

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

3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 83031930) has the molecular formula C7H14F3N5 and a molecular weight of 225.22 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID83031930
Molecular FormulaC7H14F3N5
Molecular Weight225.22 g/mol
Exact Mass225.12
IUPAC Name3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(CCC)CC(F)(F)F
InChIInChI=1S/C7H14F3N5/c1-2-3-15(4-7(8,9)10)6(13)14-5(11)12/h2-4H2,1H3,(H5,11,12,13,14)
InChIKeyBJMHMDILJRIKRS-UHFFFAOYSA-N
XLogP0.47
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.47
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-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine (CID 83031930) is 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine is [H]/N=C(\N=C(N)N)N(CCC)CC(F)(F)F.
What is the InChIKey of 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is BJMHMDILJRIKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N5/c1-2-3-15(4-7(8,9)10)6(13)14-5(11)12/h2-4H2,1H3,(H5,11,12,13,14).
What are the key properties of 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 225.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-propyl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 83031930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).