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

C10H18F3N3O — CID 111057740

IUPAC2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h1,3-7H2,2H3,(H3,14,15,16)
InChIKeyMLHPWHKGQJAOFH-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.44
Rot. Bonds7

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

2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057740) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057740
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCCOCC(F)(F)F
InChIInChI=1S/C10H18F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h1,3-7H2,2H3,(H3,14,15,16)
InChIKeyMLHPWHKGQJAOFH-UHFFFAOYSA-N
XLogP1.44
TPSA59.64 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 ≤ 51.44
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-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1,2-Dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914980
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110980293
2-Propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057669
2-Propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057670
2-(2-Methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057675
2-(2-Methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057676
1-(3-Ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057696
2-(2-Methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057739
1-Ethyl-2-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111178502
2-Methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111178892

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057740) is 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C=C(C)C/N=C(\N)NCCCOCC(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is MLHPWHKGQJAOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h1,3-7H2,2H3,(H3,14,15,16).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 253.27 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).