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

C6H13F3N4 — CID 104883042

IUPAC1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCCN/C(=N\CC(F)(F)F)NN
InChIInChI=1S/C6H13F3N4/c1-2-3-11-5(13-10)12-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeyROBBOEFXZZOHKU-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.37
Rot. Bonds3

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

1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104883042) has the molecular formula C6H13F3N4 and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID104883042
Molecular FormulaC6H13F3N4
Molecular Weight198.19 g/mol
Exact Mass198.11
IUPAC Name1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCCN/C(=N\CC(F)(F)F)NN
InChIInChI=1S/C6H13F3N4/c1-2-3-11-5(13-10)12-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeyROBBOEFXZZOHKU-UHFFFAOYSA-N
XLogP0.37
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.37
H-Bond Donors ≤ 53
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 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine (CID 104883042) is 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine is CCCN/C(=N\CC(F)(F)F)NN.
What is the InChIKey of 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ROBBOEFXZZOHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3N4/c1-2-3-11-5(13-10)12-4-6(7,8)9/h2-4,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine?
1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 198.19 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propyl-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104883042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).