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

C12H16F3N3 — CID 111299561

IUPAC1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-16-11(17-2)18(3)8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCGRJQXBULQBLHR-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.34
Rot. Bonds2

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

1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111299561) has the molecular formula C12H16F3N3 and a molecular weight of 259.28 g/mol. Its IUPAC name is 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111299561
Molecular FormulaC12H16F3N3
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NC)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-16-11(17-2)18(3)8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyCGRJQXBULQBLHR-UHFFFAOYSA-N
XLogP2.34
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
2,3-diethyl-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299563
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
3-[2-cyclopropyl-2-(dimethylamino)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299651
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299549
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300126
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111299561) is 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NC)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is CGRJQXBULQBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-16-11(17-2)18(3)8-9-4-6-10(7-5-9)12(13,14)15/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 259.28 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111299561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).