3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine

C9H19F3N4 — CID 104884432

IUPAC3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCCC/N=C(\NN)N(CC)CC(F)(F)F
InChIInChI=1S/C9H19F3N4/c1-3-5-6-14-8(15-13)16(4-2)7-9(10,11)12/h3-7,13H2,1-2H3,(H,14,15)
InChIKeyRGKYFROUDJNTBV-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.49
Rot. Bonds5

About 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine

3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 104884432) has the molecular formula C9H19F3N4 and a molecular weight of 240.27 g/mol. Its IUPAC name is 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID104884432
Molecular FormulaC9H19F3N4
Molecular Weight240.27 g/mol
Exact Mass240.16
IUPAC Name3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCCC/N=C(\NN)N(CC)CC(F)(F)F
InChIInChI=1S/C9H19F3N4/c1-3-5-6-14-8(15-13)16(4-2)7-9(10,11)12/h3-7,13H2,1-2H3,(H,14,15)
InChIKeyRGKYFROUDJNTBV-UHFFFAOYSA-N
XLogP1.49
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine (CID 104884432) is 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine is CCCC/N=C(\NN)N(CC)CC(F)(F)F.
What is the InChIKey of 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is RGKYFROUDJNTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N4/c1-3-5-6-14-8(15-13)16(4-2)7-9(10,11)12/h3-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine?
3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 240.27 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-ethyl-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 104884432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).