2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H20F3N3O2 — CID 111075901

IUPAC2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(CCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-25-15-8-4-13(5-9-15)3-2-12-23-17(22)24-14-6-10-16(11-7-14)26-18(19,20)21/h4-11H,2-3,12H2,1H3,(H3,22,23,24)
InChIKeyFTKJFAIFZDIPPP-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.95
Rot. Bonds7

About 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111075901) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111075901
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccc(CCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-25-15-8-4-13(5-9-15)3-2-12-23-17(22)24-14-6-10-16(11-7-14)26-18(19,20)21/h4-11H,2-3,12H2,1H3,(H3,22,23,24)
InChIKeyFTKJFAIFZDIPPP-UHFFFAOYSA-N
XLogP3.95
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)propyl]guanidine
CID 111099326
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111075901) is 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccc(CCC/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is FTKJFAIFZDIPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-25-15-8-4-13(5-9-15)3-2-12-23-17(22)24-14-6-10-16(11-7-14)26-18(19,20)21/h4-11H,2-3,12H2,1H3,(H3,22,23,24).
What are the key properties of 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 367.37 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111075901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).