1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C19H22F4N4O — CID 111597638

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1
InChIInChI=1S/C19H22F4N4O/c1-27(2)17(14-4-3-5-15(20)10-14)12-26-18(24)25-11-13-6-8-16(9-7-13)28-19(21,22)23/h3-10,17H,11-12H2,1-2H3,(H3,24,25,26)
InChIKeyIPIYWGHAAYVJQD-UHFFFAOYSA-N
MW398.40 g/mol
LogP3.43
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597638) has the molecular formula C19H22F4N4O and a molecular weight of 398.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597638
Molecular FormulaC19H22F4N4O
Molecular Weight398.40 g/mol
Exact Mass398.17
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1
InChIInChI=1S/C19H22F4N4O/c1-27(2)17(14-4-3-5-15(20)10-14)12-26-18(24)25-11-13-6-8-16(9-7-13)28-19(21,22)23/h3-10,17H,11-12H2,1-2H3,(H3,24,25,26)
InChIKeyIPIYWGHAAYVJQD-UHFFFAOYSA-N
XLogP3.43
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 53.43
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

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111815470
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
N,N-dimethyl-3-[2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111819603
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271917
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597638) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is CN(C)C(CN/C(N)=N/Cc1ccc(OC(F)(F)F)cc1)c1cccc(F)c1.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is IPIYWGHAAYVJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4N4O/c1-27(2)17(14-4-3-5-15(20)10-14)12-26-18(24)25-11-13-6-8-16(9-7-13)28-19(21,22)23/h3-10,17H,11-12H2,1-2H3,(H3,24,25,26).
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 398.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).