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

C13H18F3N3O — CID 111871925

IUPAC1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C13H18F3N3O/c1-17-12(19(2)3)18-8-10-4-6-11(7-5-10)20-9-13(14,15)16/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHBQIVKLCVLMEPS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.26
Rot. Bonds4

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

1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871925) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871925
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C13H18F3N3O/c1-17-12(19(2)3)18-8-10-4-6-11(7-5-10)20-9-13(14,15)16/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyHBQIVKLCVLMEPS-UHFFFAOYSA-N
XLogP2.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420272
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872419
1-[3-(dimethylamino)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871999
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111393941
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
1-(3-methoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973933
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871031
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050341
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871035

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871925) is 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)N(C)C.
What is the InChIKey of 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is HBQIVKLCVLMEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-12(19(2)3)18-8-10-4-6-11(7-5-10)20-9-13(14,15)16/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 289.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).