1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine

C9H18F3N3 — CID 62363022

IUPAC1-ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCN(CC(F)(F)F)C(=NCC(C)C)N
InChIInChI=1S/C9H18F3N3/c1-4-15(6-9(10,11)12)8(13)14-5-7(2)3/h7H,4-6H2,1-3H3,(H2,13,14)
InChIKeyKIPJVNIKUCZZJP-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.10
Rot. Bonds5

About 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine

1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine (PubChem CID 62363022) has the molecular formula C9H18F3N3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine
PubChem CID62363022
Molecular FormulaC9H18F3N3
Molecular Weight225.25 g/mol
Exact Mass225.15
IUPAC Name1-ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine
SMILESCCN(CC(F)(F)F)C(=NCC(C)C)N
InChIInChI=1S/C9H18F3N3/c1-4-15(6-9(10,11)12)8(13)14-5-7(2)3/h7H,4-6H2,1-3H3,(H2,13,14)
InChIKeyKIPJVNIKUCZZJP-UHFFFAOYSA-N
XLogP2.10
TPSA41.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine (CID 62363022) is 1-ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine is CCN(CC(F)(F)F)C(=NCC(C)C)N.
What is the InChIKey of 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is KIPJVNIKUCZZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3/c1-4-15(6-9(10,11)12)8(13)14-5-7(2)3/h7H,4-6H2,1-3H3,(H2,13,14).
What are the key properties of 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine?
1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 225.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethyl-2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 62363022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).