1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H23F3IN5 — CID 109473310

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2.I
InChIInChI=1S/C12H22F3N5.HI/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyRBJPAJRYLIQPIT-UHFFFAOYSA-N
MW421.25 g/mol
LogP0.72
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473310) has the molecular formula C12H23F3IN5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473310
Molecular FormulaC12H23F3IN5
Molecular Weight421.25 g/mol
Exact Mass421.10
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2.I
InChIInChI=1S/C12H22F3N5.HI/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyRBJPAJRYLIQPIT-UHFFFAOYSA-N
XLogP0.72
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473310) is 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CN2CCN1CC2.I.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RBJPAJRYLIQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N5.HI/c1-16-11(17-3-2-12(13,14)15)18-8-10-9-19-4-6-20(10)7-5-19;/h10H,2-9H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 421.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).