2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C9H18F3N3O — CID 63363234

IUPAC2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)C/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(2)5-15-8(13)14-3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyBMHUIKMUUQMXRV-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.13
Rot. Bonds6

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

2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 63363234) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID63363234
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)C/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-7(2)5-15-8(13)14-3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15)
InChIKeyBMHUIKMUUQMXRV-UHFFFAOYSA-N
XLogP1.13
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 63363234) is 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CC(C)C/N=C(\N)NCCOCC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is BMHUIKMUUQMXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-7(2)5-15-8(13)14-3-4-16-6-9(10,11)12/h7H,3-6H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 241.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 63363234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).