1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C15H21F6IN4O — CID 111599059

IUPAC1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN(CCCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)CC(F)(F)F.I
InChIInChI=1S/C15H20F6N4O.HI/c1-25(10-14(16,17)18)8-2-7-23-13(22)24-9-11-3-5-12(6-4-11)26-15(19,20)21;/h3-6H,2,7-10H2,1H3,(H3,22,23,24);1H
InChIKeyZGNPOJRLNXUOLN-UHFFFAOYSA-N
MW514.25 g/mol
LogP3.49
Rot. Bonds8

About 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111599059) has the molecular formula C15H21F6IN4O and a molecular weight of 514.25 g/mol. Its IUPAC name is 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111599059
Molecular FormulaC15H21F6IN4O
Molecular Weight514.25 g/mol
Exact Mass514.07
IUPAC Name1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCN(CCCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)CC(F)(F)F.I
InChIInChI=1S/C15H20F6N4O.HI/c1-25(10-14(16,17)18)8-2-7-23-13(22)24-9-11-3-5-12(6-4-11)26-15(19,20)21;/h3-6H,2,7-10H2,1H3,(H3,22,23,24);1H
InChIKeyZGNPOJRLNXUOLN-UHFFFAOYSA-N
XLogP3.49
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.25
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599056
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111819603
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158
1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827

Frequently Asked Questions

What is the IUPAC name of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111599059) is 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CN(CCCN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)CC(F)(F)F.I.
What is the InChIKey of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZGNPOJRLNXUOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6N4O.HI/c1-25(10-14(16,17)18)8-2-7-23-13(22)24-9-11-3-5-12(6-4-11)26-15(19,20)21;/h3-6H,2,7-10H2,1H3,(H3,22,23,24);1H.
What are the key properties of 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 514.25 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111599059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).