2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine

C6H13F3N4 — CID 77053967

IUPAC2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCCN(CC(F)(F)F)C(N)=NN
InChIInChI=1S/C6H13F3N4/c1-2-3-13(5(10)12-11)4-6(7,8)9/h2-4,11H2,1H3,(H2,10,12)
InChIKeyDRHLHCQLYPLXEF-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.45
Rot. Bonds3

About 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine

2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 77053967) has the molecular formula C6H13F3N4 and a molecular weight of 198.19 g/mol. Its IUPAC name is 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID77053967
Molecular FormulaC6H13F3N4
Molecular Weight198.19 g/mol
Exact Mass198.11
IUPAC Name2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCCN(CC(F)(F)F)C(N)=NN
InChIInChI=1S/C6H13F3N4/c1-2-3-13(5(10)12-11)4-6(7,8)9/h2-4,11H2,1H3,(H2,10,12)
InChIKeyDRHLHCQLYPLXEF-UHFFFAOYSA-N
XLogP0.45
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine (CID 77053967) is 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine is CCCN(CC(F)(F)F)C(N)=NN.
What is the InChIKey of 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is DRHLHCQLYPLXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N4/c1-2-3-13(5(10)12-11)4-6(7,8)9/h2-4,11H2,1H3,(H2,10,12).
What are the key properties of 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine?
2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 198.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-propyl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 77053967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).