2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C18H18F6N4O — CID 111268061

IUPAC2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N4O/c1-25-16(27-8-12-3-2-4-14(7-12)18(22,23)24)28-10-13-5-6-15(26-9-13)29-11-17(19,20)21/h2-7,9H,8,10-11H2,1H3,(H2,25,27,28)
InChIKeyXYYYJZIROUPXOS-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.91
Rot. Bonds6

About 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268061) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268061
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)nc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F6N4O/c1-25-16(27-8-12-3-2-4-14(7-12)18(22,23)24)28-10-13-5-6-15(26-9-13)29-11-17(19,20)21/h2-7,9H,8,10-11H2,1H3,(H2,25,27,28)
InChIKeyXYYYJZIROUPXOS-UHFFFAOYSA-N
XLogP3.91
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.91
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-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268429
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111395083
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111395082
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111136248
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111183950
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267529
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266198
2-methyl-1-(3-methylbutyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110977027
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111882203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268061) is 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(OCC(F)(F)F)nc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is XYYYJZIROUPXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-25-16(27-8-12-3-2-4-14(7-12)18(22,23)24)28-10-13-5-6-15(26-9-13)29-11-17(19,20)21/h2-7,9H,8,10-11H2,1H3,(H2,25,27,28).
What are the key properties of 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 420.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).