2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C14H28F3N3O — CID 111990871

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F
InChIInChI=1S/C14H28F3N3O/c1-4-13(5-2,8-10-21)11-20-12(18-6-3)19-9-7-14(15,16)17/h21H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyAWNMJSDVGOSZHR-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.68
Rot. Bonds9

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111990871) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111990871
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F
InChIInChI=1S/C14H28F3N3O/c1-4-13(5-2,8-10-21)11-20-12(18-6-3)19-9-7-14(15,16)17/h21H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyAWNMJSDVGOSZHR-UHFFFAOYSA-N
XLogP2.68
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.68
H-Bond Donors ≤ 53
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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111990871) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AWNMJSDVGOSZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c1-4-13(5-2,8-10-21)11-20-12(18-6-3)19-9-7-14(15,16)17/h21H,4-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 311.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111990871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).