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

C18H20F4N4O — CID 111056519

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F4N4O/c1-26(2)16(12-3-5-13(19)6-4-12)11-24-17(23)25-14-7-9-15(10-8-14)27-18(20,21)22/h3-10,16H,11H2,1-2H3,(H3,23,24,25)
InChIKeyNCLCDUGFQJUEMC-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.75
Rot. Bonds6

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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111056519) has the molecular formula C18H20F4N4O and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111056519
Molecular FormulaC18H20F4N4O
Molecular Weight384.38 g/mol
Exact Mass384.16
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F4N4O/c1-26(2)16(12-3-5-13(19)6-4-12)11-24-17(23)25-14-7-9-15(10-8-14)27-18(20,21)22/h3-10,16H,11H2,1-2H3,(H3,23,24,25)
InChIKeyNCLCDUGFQJUEMC-UHFFFAOYSA-N
XLogP3.75
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.75
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(2,4-difluorophenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111807497
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111029305
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111056519) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CN(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is NCLCDUGFQJUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O/c1-26(2)16(12-3-5-13(19)6-4-12)11-24-17(23)25-14-7-9-15(10-8-14)27-18(20,21)22/h3-10,16H,11H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 384.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111056519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).