2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H18F3N3O — CID 78882834

IUPAC2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)12-24-15-8-6-14(7-9-15)11-23-16(21)22-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,21,22,23)
InChIKeyOPLOFBPJXOSLSW-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.23
Rot. Bonds6

About 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 78882834) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID78882834
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)12-24-15-8-6-14(7-9-15)11-23-16(21)22-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,21,22,23)
InChIKeyOPLOFBPJXOSLSW-UHFFFAOYSA-N
XLogP3.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.23
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-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-(2-phenylethyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048038
2-[[N'-benzyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364679
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-benzyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 51131588
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 78882834) is 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccccc1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is OPLOFBPJXOSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)12-24-15-8-6-14(7-9-15)11-23-16(21)22-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H3,21,22,23).
What are the key properties of 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 337.35 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 78882834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).