1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H21F3IN3O2 — CID 109473764

IUPAC1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)COC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O2.HI/c1-2-15-9(16-4-3-11(12,13)14)17-5-10(6-18)7-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyQAZSQWWPWCODJP-UHFFFAOYSA-N
MW411.21 g/mol
LogP1.12
Rot. Bonds6

About 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473764) has the molecular formula C11H21F3IN3O2 and a molecular weight of 411.21 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473764
Molecular FormulaC11H21F3IN3O2
Molecular Weight411.21 g/mol
Exact Mass411.06
IUPAC Name1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CO)COC1)NCCC(F)(F)F.I
InChIInChI=1S/C11H20F3N3O2.HI/c1-2-15-9(16-4-3-11(12,13)14)17-5-10(6-18)7-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H
InChIKeyQAZSQWWPWCODJP-UHFFFAOYSA-N
XLogP1.12
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473764) is 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(CO)COC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is QAZSQWWPWCODJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2.HI/c1-2-15-9(16-4-3-11(12,13)14)17-5-10(6-18)7-19-8-10;/h18H,2-8H2,1H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 411.21 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).