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

C10H21F3IN3O — CID 109474586

IUPAC1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)NCCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/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);1H
InChIKeyBPIRKZFCCXPMCQ-UHFFFAOYSA-N
MW383.20 g/mol
LogP1.74
Rot. Bonds6

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

1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474586) has the molecular formula C10H21F3IN3O and a molecular weight of 383.20 g/mol. Its IUPAC name is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474586
Molecular FormulaC10H21F3IN3O
Molecular Weight383.20 g/mol
Exact Mass383.07
IUPAC Name1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)NCCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/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);1H
InChIKeyBPIRKZFCCXPMCQ-UHFFFAOYSA-N
XLogP1.74
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 51.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474586) is 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)CO)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BPIRKZFCCXPMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O.HI/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);1H.
What are the key properties of 1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 383.20 g/mol, XLogP of 1.74, 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;hydroiodide is sourced from PubChem (CID 109474586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).