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

C15H23F3IN3 — CID 111128476

IUPAC2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H22F3N3.HI/c1-3-4-5-10-20-14(19-2)21-11-12-6-8-13(9-7-12)15(16,17)18;/h6-9H,3-5,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyCYDSWHHAFNEEFO-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.18
Rot. Bonds6

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

2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111128476) has the molecular formula C15H23F3IN3 and a molecular weight of 429.27 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111128476
Molecular FormulaC15H23F3IN3
Molecular Weight429.27 g/mol
Exact Mass429.09
IUPAC Name2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H22F3N3.HI/c1-3-4-5-10-20-14(19-2)21-11-12-6-8-13(9-7-12)15(16,17)18;/h6-9H,3-5,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyCYDSWHHAFNEEFO-UHFFFAOYSA-N
XLogP4.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161874
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111128476) is 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCCCCN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CYDSWHHAFNEEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3.HI/c1-3-4-5-10-20-14(19-2)21-11-12-6-8-13(9-7-12)15(16,17)18;/h6-9H,3-5,10-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 429.27 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111128476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).