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

C16H24F3N3O — CID 111180727

IUPAC1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)C
InChIInChI=1S/C16H24F3N3O/c1-4-20-15(21-9-12(2)3)22-10-13-7-5-6-8-14(13)23-11-16(17,18)19/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyJNWUVISLYABBAY-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.34
Rot. Bonds7

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

1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111180727) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111180727
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)C
InChIInChI=1S/C16H24F3N3O/c1-4-20-15(21-9-12(2)3)22-10-13-7-5-6-8-14(13)23-11-16(17,18)19/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22)
InChIKeyJNWUVISLYABBAY-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109417884
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181116
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111587121
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111355861
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110973055
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111180727) is 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCC(C)C.
What is the InChIKey of 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is JNWUVISLYABBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-4-20-15(21-9-12(2)3)22-10-13-7-5-6-8-14(13)23-11-16(17,18)19/h5-8,12H,4,9-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 331.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111180727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).