2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H18F3N3O2 — CID 111597480

IUPAC2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-24-14-6-2-12(3-7-14)10-22-16(21)23-11-13-4-8-15(9-5-13)25-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23)
InChIKeyHKMPWYOJSUVUOK-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.20
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597480) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597480
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-24-14-6-2-12(3-7-14)10-22-16(21)23-11-13-4-8-15(9-5-13)25-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23)
InChIKeyHKMPWYOJSUVUOK-UHFFFAOYSA-N
XLogP3.20
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110914392
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597480) is 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is COc1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is HKMPWYOJSUVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-24-14-6-2-12(3-7-14)10-22-16(21)23-11-13-4-8-15(9-5-13)25-17(18,19)20/h2-9H,10-11H2,1H3,(H3,21,22,23).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 353.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).