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

C11H22F3N3O — CID 111178892

IUPAC2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOCC(F)(F)F)NCC(C)C
InChIInChI=1S/C11H22F3N3O/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17)
InChIKeyJAGCQIGTFGHZBG-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.78
Rot. Bonds7

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

2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111178892) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111178892
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOCC(F)(F)F)NCC(C)C
InChIInChI=1S/C11H22F3N3O/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17)
InChIKeyJAGCQIGTFGHZBG-UHFFFAOYSA-N
XLogP1.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.78
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-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-(2,2-Difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
CID 104858999
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111178892) is 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(/NCCCOCC(F)(F)F)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is JAGCQIGTFGHZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-9(2)7-17-10(15-3)16-5-4-6-18-8-11(12,13)14/h9H,4-8H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 269.31 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).