2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C14H28F3N3 — CID 109471907

IUPAC2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C14H28F3N3/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4/h5-11H2,1-4H3,(H2,18,19,20)
InChIKeyAYYJQXBAUVKWIT-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.71
Rot. Bonds7

About 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471907) has the molecular formula C14H28F3N3 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471907
Molecular FormulaC14H28F3N3
Molecular Weight295.39 g/mol
Exact Mass295.22
IUPAC Name2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C14H28F3N3/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4/h5-11H2,1-4H3,(H2,18,19,20)
InChIKeyAYYJQXBAUVKWIT-UHFFFAOYSA-N
XLogP3.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471907) is 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F.
What is the InChIKey of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AYYJQXBAUVKWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4/h5-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 295.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).