1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C17H19F3N4O — CID 111050182

IUPAC1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)cc1C
InChIInChI=1S/C17H19F3N4O/c1-11-3-4-14(7-12(11)2)24-16(21)23-9-13-5-6-22-15(8-13)25-10-17(18,19)20/h3-8H,9-10H2,1-2H3,(H3,21,23,24)
InChIKeyLFMBQQQQCJILMP-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.57
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111050182) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111050182
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)cc1C
InChIInChI=1S/C17H19F3N4O/c1-11-3-4-14(7-12(11)2)24-16(21)23-9-13-5-6-22-15(8-13)25-10-17(18,19)20/h3-8H,9-10H2,1-2H3,(H3,21,23,24)
InChIKeyLFMBQQQQCJILMP-UHFFFAOYSA-N
XLogP3.57
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050209
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111071700
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(4-methylphenyl)guanidine
CID 111807580
1-(3,4-dimethylphenyl)-2-[[4-methylsulfonyl-3-(trifluoromethyl)phenyl]methyl]guanidine
CID 120581749
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111050182) is 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is LFMBQQQQCJILMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-11-3-4-14(7-12(11)2)24-16(21)23-9-13-5-6-22-15(8-13)25-10-17(18,19)20/h3-8H,9-10H2,1-2H3,(H3,21,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 352.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111050182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).