1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H27F3IN3 — CID 109471694

IUPAC1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1.I
InChIInChI=1S/C14H26F3N3.HI/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyDOVRUCPHPOQECO-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.08
Rot. Bonds4

About 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471694) has the molecular formula C14H27F3IN3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471694
Molecular FormulaC14H27F3IN3
Molecular Weight421.29 g/mol
Exact Mass421.12
IUPAC Name1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1.I
InChIInChI=1S/C14H26F3N3.HI/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyDOVRUCPHPOQECO-UHFFFAOYSA-N
XLogP4.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide 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-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471694) is 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCCCCCC1.I.
What is the InChIKey of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DOVRUCPHPOQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3.HI/c1-18-13(19-10-9-14(15,16)17)20-11-12-7-5-3-2-4-6-8-12;/h12H,2-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 421.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).