2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C15H22F3N3O — CID 111057756

IUPAC2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCOCC(F)(F)F
InChIInChI=1S/C15H22F3N3O/c1-21(2)14(20-11-13-7-4-3-5-8-13)19-9-6-10-22-12-15(16,17)18/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyGVCKGWPHZPTHTM-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.66
Rot. Bonds7

About 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057756) has the molecular formula C15H22F3N3O and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057756
Molecular FormulaC15H22F3N3O
Molecular Weight317.35 g/mol
Exact Mass317.17
IUPAC Name2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCOCC(F)(F)F
InChIInChI=1S/C15H22F3N3O/c1-21(2)14(20-11-13-7-4-3-5-8-13)19-9-6-10-22-12-15(16,17)18/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,20)
InChIKeyGVCKGWPHZPTHTM-UHFFFAOYSA-N
XLogP2.66
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
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-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057756) is 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NCCCOCC(F)(F)F.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is GVCKGWPHZPTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-21(2)14(20-11-13-7-4-3-5-8-13)19-9-6-10-22-12-15(16,17)18/h3-5,7-8H,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 317.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).