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

C10H20F3N3O — CID 111057676

IUPAC2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCC(C)C/N=C(\N)NCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyZIAGIRCSPYNMFU-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.52
Rot. Bonds7

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

2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057676) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057676
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCC(C)C/N=C(\N)NCCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15,16)
InChIKeyZIAGIRCSPYNMFU-UHFFFAOYSA-N
XLogP1.52
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.52
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-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
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
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
2-(2,2-Difluoro-3-hydroxypropyl)-1-(2-methylpropyl)guanidine
CID 104858999
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
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-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472272

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057676) is 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CC(C)C/N=C(\N)NCCCOCC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is ZIAGIRCSPYNMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-8(2)6-16-9(14)15-4-3-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 255.28 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).