2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H25F3IN3 — CID 111778448

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C12H24F3N3.HI/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15;/h9-10H,5-8H2,1-4H3,(H2,16,17,18);1H
InChIKeyDXRPJEUJDMNNTQ-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778448) has the molecular formula C12H25F3IN3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778448
Molecular FormulaC12H25F3IN3
Molecular Weight395.25 g/mol
Exact Mass395.10
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C12H24F3N3.HI/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15;/h9-10H,5-8H2,1-4H3,(H2,16,17,18);1H
InChIKeyDXRPJEUJDMNNTQ-UHFFFAOYSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.55
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 2-methyl-1-(5-methylhexan-2-yl)-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 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778448) is 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DXRPJEUJDMNNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3.HI/c1-9(2)5-6-10(3)18-11(16-4)17-8-7-12(13,14)15;/h9-10H,5-8H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 395.25 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).