1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine

C10H20F3N3O — CID 109474587

IUPAC1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)CO)NCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-3-14-9(16-6-8(2)7-17)15-5-4-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyXZVWIURHSKJMPQ-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.12
Rot. Bonds6

About 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474587) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474587
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC(C)CO)NCCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-3-14-9(16-6-8(2)7-17)15-5-4-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyXZVWIURHSKJMPQ-UHFFFAOYSA-N
XLogP1.12
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.12
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'}

Analyze 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 109474587) is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC(C)CO)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XZVWIURHSKJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-3-14-9(16-6-8(2)7-17)15-5-4-10(11,12)13/h8,17H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 255.28 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).