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

C14H20F3N3O — CID 111872419

IUPAC3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C14H20F3N3O/c1-4-18-13(20(2)3)19-9-11-5-7-12(8-6-11)21-10-14(15,16)17/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyFAEWFLFJESNIMG-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.65
Rot. Bonds5

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

3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111872419) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111872419
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C14H20F3N3O/c1-4-18-13(20(2)3)19-9-11-5-7-12(8-6-11)21-10-14(15,16)17/h5-8H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyFAEWFLFJESNIMG-UHFFFAOYSA-N
XLogP2.65
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.65
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

3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596
2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365748
3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111231264
1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871925
1-[[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569687
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955435
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-(2-sulfamoylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872073
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870928
1-ethyl-3-[(E)-pent-3-enyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587757
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111602056

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111872419) is 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N/Cc1ccc(OCC(F)(F)F)cc1)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is FAEWFLFJESNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-4-18-13(20(2)3)19-9-11-5-7-12(8-6-11)21-10-14(15,16)17/h5-8H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111872419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).