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

C15H22F3N3O — CID 111856596

IUPAC3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C15H22F3N3O/c1-4-19-14(21(2)3)20-9-12-5-7-13(8-6-12)10-22-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyLDQYUVSLNLVFOY-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.79
Rot. Bonds6

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

3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111856596) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111856596
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)N(C)C
InChIInChI=1S/C15H22F3N3O/c1-4-19-14(21(2)3)20-9-12-5-7-13(8-6-12)10-22-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3,(H,19,20)
InChIKeyLDQYUVSLNLVFOY-UHFFFAOYSA-N
XLogP2.79
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.79
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-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872419
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111231264
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998269
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111856596) is 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCN/C(=N/Cc1ccc(COCC(F)(F)F)cc1)N(C)C.
What is the InChIKey of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is LDQYUVSLNLVFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-4-19-14(21(2)3)20-9-12-5-7-13(8-6-12)10-22-11-15(16,17)18/h5-8H,4,9-11H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.79, 6 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-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111856596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).