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

C12H24F3N3O — CID 110943602

IUPAC1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)CC
InChIInChI=1S/C12H24F3N3O/c1-4-10(3)18-11(16-5-2)17-7-6-8-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyXYTSLEJMZCZEGL-UHFFFAOYSA-N
MW283.34 g/mol
LogP2.31
Rot. Bonds8

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

1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110943602) has the molecular formula C12H24F3N3O and a molecular weight of 283.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110943602
Molecular FormulaC12H24F3N3O
Molecular Weight283.34 g/mol
Exact Mass283.19
IUPAC Name1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC(C)CC
InChIInChI=1S/C12H24F3N3O/c1-4-10(3)18-11(16-5-2)17-7-6-8-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18)
InChIKeyXYTSLEJMZCZEGL-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110943602) is 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is XYTSLEJMZCZEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O/c1-4-10(3)18-11(16-5-2)17-7-6-8-19-9-12(13,14)15/h10H,4-9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 283.34 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110943602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).