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

C14H29F3IN3O — CID 111990870

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3O.HI/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);1H
InChIKeyFKOXMMJKRXYERY-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.30
Rot. Bonds9

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

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111990870) has the molecular formula C14H29F3IN3O and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111990870
Molecular FormulaC14H29F3IN3O
Molecular Weight439.30 g/mol
Exact Mass439.13
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3O.HI/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);1H
InChIKeyFKOXMMJKRXYERY-UHFFFAOYSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.30
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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111990870) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCC(F)(F)F.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FKOXMMJKRXYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O.HI/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);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.30, 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;hydroiodide is sourced from PubChem (CID 111990870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).