1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

C12H25F3N4 — CID 111835601

IUPAC1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)C)NCCN(C)CC(F)(F)F
InChIInChI=1S/C12H25F3N4/c1-5-16-11(18-8-10(2)3)17-6-7-19(4)9-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18)
InChIKeyQSLFLIOTVCNVDA-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.69
Rot. Bonds7

About 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine

1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (PubChem CID 111835601) has the molecular formula C12H25F3N4 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
PubChem CID111835601
Molecular FormulaC12H25F3N4
Molecular Weight282.35 g/mol
Exact Mass282.20
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)C)NCCN(C)CC(F)(F)F
InChIInChI=1S/C12H25F3N4/c1-5-16-11(18-8-10(2)3)17-6-7-19(4)9-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18)
InChIKeyQSLFLIOTVCNVDA-UHFFFAOYSA-N
XLogP1.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine (CID 111835601) is 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is CCN/C(=N\CC(C)C)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
The InChIKey is QSLFLIOTVCNVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4/c1-5-16-11(18-8-10(2)3)17-6-7-19(4)9-12(13,14)15/h10H,5-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine?
1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine has a molecular weight of 282.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylpropyl)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine is sourced from PubChem (CID 111835601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).