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

C14H22F3IN4 — CID 111066442

IUPAC1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCN(C)CC(F)(F)F)c1.I
InChIInChI=1S/C14H21F3N4.HI/c1-11-5-3-6-12(9-11)20-13(18)19-7-4-8-21(2)10-14(15,16)17;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyYLNLIRCVPSRHKI-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.22
Rot. Bonds6

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

1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111066442) has the molecular formula C14H22F3IN4 and a molecular weight of 430.26 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111066442
Molecular FormulaC14H22F3IN4
Molecular Weight430.26 g/mol
Exact Mass430.08
IUPAC Name1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCCN(C)CC(F)(F)F)c1.I
InChIInChI=1S/C14H21F3N4.HI/c1-11-5-3-6-12(9-11)20-13(18)19-7-4-8-21(2)10-14(15,16)17;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyYLNLIRCVPSRHKI-UHFFFAOYSA-N
XLogP3.22
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111599057
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111066442) is 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCCN(C)CC(F)(F)F)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is YLNLIRCVPSRHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4.HI/c1-11-5-3-6-12(9-11)20-13(18)19-7-4-8-21(2)10-14(15,16)17;/h3,5-6,9H,4,7-8,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 430.26 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111066442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).