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

C18H20F3N3O — CID 111048038

IUPAC1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCCc1ccccc1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)13-25-16-8-4-7-15(11-16)12-24-17(22)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H3,22,23,24)
InChIKeyZRVBMNNXWWSGOJ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.27
Rot. Bonds7

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

1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111048038) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111048038
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCCc1ccccc1
InChIInChI=1S/C18H20F3N3O/c19-18(20,21)13-25-16-8-4-7-15(11-16)12-24-17(22)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H3,22,23,24)
InChIKeyZRVBMNNXWWSGOJ-UHFFFAOYSA-N
XLogP3.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.27
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-(2-phenylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111040842
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111054009
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 78882834
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214343
2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111096645
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]benzamide
CID 44560999
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111048038) is 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(OCC(F)(F)F)c1)NCCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is ZRVBMNNXWWSGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c19-18(20,21)13-25-16-8-4-7-15(11-16)12-24-17(22)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H3,22,23,24).
What are the key properties of 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 351.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111048038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).