1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine

C16H17F3N4 — CID 122097136

IUPAC1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C16H17F3N4/c1-10-6-7-12(8-11(10)2)23-15(20)21-9-13-4-3-5-14(22-13)16(17,18)19/h3-8H,9H2,1-2H3,(H3,20,21,23)
InChIKeyLIAAQPZZXJFYAK-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.64
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine (PubChem CID 122097136) has the molecular formula C16H17F3N4 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
PubChem CID122097136
Molecular FormulaC16H17F3N4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC Name1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)n2)cc1C
InChIInChI=1S/C16H17F3N4/c1-10-6-7-12(8-11(10)2)23-15(20)21-9-13-4-3-5-14(22-13)16(17,18)19/h3-8H,9H2,1-2H3,(H3,20,21,23)
InChIKeyLIAAQPZZXJFYAK-UHFFFAOYSA-N
XLogP3.64
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine
CID 122097137
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111600829
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-(3,4-dimethylphenyl)-2-[[3-methylsulfonyl-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120913413

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine (CID 122097136) is 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine is Cc1ccc(N/C(N)=N/Cc2cccc(C(F)(F)F)n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
The InChIKey is LIAAQPZZXJFYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4/c1-10-6-7-12(8-11(10)2)23-15(20)21-9-13-4-3-5-14(22-13)16(17,18)19/h3-8H,9H2,1-2H3,(H3,20,21,23).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine has a molecular weight of 322.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[6-(trifluoromethyl)-2-pyridinyl]methyl]guanidine is sourced from PubChem (CID 122097136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).