2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C16H15F4N3O — CID 111025535

IUPAC2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F4N3O/c17-12-3-1-11(2-4-12)9-10-22-15(21)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H3,21,22,23)
InChIKeyWAWILHSMWYKQMH-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.69
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111025535) has the molecular formula C16H15F4N3O and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111025535
Molecular FormulaC16H15F4N3O
Molecular Weight341.31 g/mol
Exact Mass341.12
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H15F4N3O/c17-12-3-1-11(2-4-12)9-10-22-15(21)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H3,21,22,23)
InChIKeyWAWILHSMWYKQMH-UHFFFAOYSA-N
XLogP3.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.69
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

2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-(4-pyrazol-1-ylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111039661
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[4-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111075259
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
3-[2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111817604

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111025535) is 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CCc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is WAWILHSMWYKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O/c17-12-3-1-11(2-4-12)9-10-22-15(21)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H3,21,22,23).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 341.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111025535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).