1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C14H20F3N3O — CID 111295493

IUPAC1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCO)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-2-18-13(20-9-10-21)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6,21H,2,7-10H2,1H3,(H2,18,19,20)
InChIKeyLICNDVUUINBJPK-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.80
Rot. Bonds6

About 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295493) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295493
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCO)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3O/c1-2-18-13(20-9-10-21)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6,21H,2,7-10H2,1H3,(H2,18,19,20)
InChIKeyLICNDVUUINBJPK-UHFFFAOYSA-N
XLogP1.80
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.80
H-Bond Donors ≤ 53
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-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295621
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295313
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295468
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
1-ethyl-2-[4-(2-methylimidazol-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774676
1-ethyl-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111765149

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295493) is 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCO)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is LICNDVUUINBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-2-18-13(20-9-10-21)19-8-7-11-3-5-12(6-4-11)14(15,16)17/h3-6,21H,2,7-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 303.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).