1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C13H18F3N3O — CID 111057658

IUPAC1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-10-4-2-5-11(8-10)19-12(17)18-6-3-7-20-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18,19)
InChIKeyQINIKPXKYQMHGJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.69
Rot. Bonds6

About 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057658) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057658
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-10-4-2-5-11(8-10)19-12(17)18-6-3-7-20-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18,19)
InChIKeyQINIKPXKYQMHGJ-UHFFFAOYSA-N
XLogP2.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.69
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'}

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Related Compounds

1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914988
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
2-[3-(2-hydroxyethoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 110018620

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057658) is 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is Cc1cccc(N/C(N)=N/CCCOCC(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is QINIKPXKYQMHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-10-4-2-5-11(8-10)19-12(17)18-6-3-7-20-9-13(14,15)16/h2,4-5,8H,3,6-7,9H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 289.30 g/mol, XLogP of 2.69, 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-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).