2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C10H18F3N3O — CID 110980293

IUPAC2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16)
InChIKeyZYEYBYCJARTYOT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.31
Rot. Bonds7

About 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110980293) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110980293
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCN/C(=N\C)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16)
InChIKeyZYEYBYCJARTYOT-UHFFFAOYSA-N
XLogP1.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
2-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111971083
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111390373
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
1-(5-methoxypentyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110980690
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176
1-(5,5-dimethylhexyl)-2-methyl-3-prop-2-enylguanidine
CID 110982625
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111264723
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110980293) is 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C=CCN/C(=N\C)NCCCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is ZYEYBYCJARTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13/h3H,1,4-8H2,2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 253.27 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110980293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).