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2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H23F3IN3 — CID 111000670

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NC(C)C(C)C.I
InChIInChI=1S/C15H22F3N3.HI/c1-10(2)11(3)21-14(19-4)20-9-12-5-7-13(8-6-12)15(16,17)18;/h5-8,10-11H,9H2,1-4H3,(H2,19,20,21);1H
InChIKeyKJHRSOTWKULACH-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.03
Rot. Bonds4

About 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111000670) has the molecular formula C15H23F3IN3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111000670
Molecular FormulaC15H23F3IN3
Molecular Weight429.27 g/mol
Exact Mass429.09
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NC(C)C(C)C.I
InChIInChI=1S/C15H22F3N3.HI/c1-10(2)11(3)21-14(19-4)20-9-12-5-7-13(8-6-12)15(16,17)18;/h5-8,10-11H,9H2,1-4H3,(H2,19,20,21);1H
InChIKeyKJHRSOTWKULACH-UHFFFAOYSA-N
XLogP4.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111000670) is 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NC(C)C(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KJHRSOTWKULACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3.HI/c1-10(2)11(3)21-14(19-4)20-9-12-5-7-13(8-6-12)15(16,17)18;/h5-8,10-11H,9H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 429.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111000670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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