2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C16H24F3N3O — CID 111129243

IUPAC2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O/c1-3-4-5-9-21-15(20-2)22-11-13-7-6-8-14(10-13)23-12-16(17,18)19/h6-8,10H,3-5,9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyYLLOULZPQUQRMN-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.48
Rot. Bonds8

About 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111129243) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111129243
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCCCN/C(=N\C)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H24F3N3O/c1-3-4-5-9-21-15(20-2)22-11-13-7-6-8-14(10-13)23-12-16(17,18)19/h6-8,10H,3-5,9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyYLLOULZPQUQRMN-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472789
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111903853
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111395072
1-[(3-methoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129786
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000265
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111230602
2-methyl-1-(2-methylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111179366
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111248656
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111280664
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471948

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111129243) is 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCCCCN/C(=N\C)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is YLLOULZPQUQRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-3-4-5-9-21-15(20-2)22-11-13-7-6-8-14(10-13)23-12-16(17,18)19/h6-8,10H,3-5,9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 331.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111129243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).