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

C10H18F3N3O — CID 110030061

IUPAC1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCN(/C(N)=N/CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C10H18F3N3O/c1-16(8-3-4-8)9(14)15-5-2-6-17-7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15)
InChIKeyYTFFVQYQIXZZSA-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.36
Rot. Bonds6

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

1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110030061) has the molecular formula C10H18F3N3O and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110030061
Molecular FormulaC10H18F3N3O
Molecular Weight253.27 g/mol
Exact Mass253.14
IUPAC Name1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCN(/C(N)=N/CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C10H18F3N3O/c1-16(8-3-4-8)9(14)15-5-2-6-17-7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15)
InChIKeyYTFFVQYQIXZZSA-UHFFFAOYSA-N
XLogP1.36
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
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

3-Amino-1-cyclopropyl-2-(3-ethoxypropyl)-1-(2,2,2-trifluoroethyl)guanidine
CID 104884455
1-Cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110030060
1-Cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914985
1-Cyclopropyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914986
1-Cyclopropyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110933874
1-Cyclopropyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110933875
1-Butan-2-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110943600
1-Butan-2-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110943602
1-Cyclopropyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110988037
1-Cyclopropyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110988038
1,1-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057683
1,1-Diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057684

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110030061) is 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CN(/C(N)=N/CCCOCC(F)(F)F)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is YTFFVQYQIXZZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O/c1-16(8-3-4-8)9(14)15-5-2-6-17-7-10(11,12)13/h8H,2-7H2,1H3,(H2,14,15).
What are the key properties of 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 253.27 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110030061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).