2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C16H32F3N3O2 — CID 111715951

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F
InChIInChI=1S/C16H32F3N3O2/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19/h23H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeySGHJAHGZSFXVGD-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.70
Rot. Bonds12

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111715951) has the molecular formula C16H32F3N3O2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111715951
Molecular FormulaC16H32F3N3O2
Molecular Weight355.45 g/mol
Exact Mass355.24
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F
InChIInChI=1S/C16H32F3N3O2/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19/h23H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeySGHJAHGZSFXVGD-UHFFFAOYSA-N
XLogP2.70
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111715951) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is SGHJAHGZSFXVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N3O2/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19/h23H,4-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 355.45 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111715951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).