1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C11H14F3N3 — CID 110913448

IUPAC1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3/c1-15-10(16-2)17-7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyRDWFTUFUQVIIRO-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.00
Rot. Bonds2

About 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 110913448) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID110913448
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H14F3N3/c1-15-10(16-2)17-7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyRDWFTUFUQVIIRO-UHFFFAOYSA-N
XLogP2.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420879
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111710401
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 110913448) is 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is RDWFTUFUQVIIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-15-10(16-2)17-7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 245.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110913448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).