1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C12H24F3N3O — CID 111178502

IUPAC1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)C)NCCCOCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-4-16-11(18-8-10(2)3)17-6-5-7-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyRXYVKLNKIYDROQ-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.17
Rot. Bonds8

About 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111178502) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111178502
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)C)NCCCOCC(F)(F)F
InChIInChI=1S/C12H24F3N3O/c1-4-16-11(18-8-10(2)3)17-6-5-7-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyRXYVKLNKIYDROQ-UHFFFAOYSA-N
XLogP2.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-(2,2-Difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
CID 104858999
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111178502) is 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CC(C)C)NCCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is RXYVKLNKIYDROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-4-16-11(18-8-10(2)3)17-6-5-7-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 283.34 g/mol, XLogP of 2.17, 8 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-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111178502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).