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

C10H20F3N3O — CID 75532858

IUPAC1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13/h2-8H2,1H3,(H3,14,15,16)
InChIKeyMNKPFZKBBOVHKA-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.66
Rot. Bonds8

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

1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 75532858) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID75532858
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13/h2-8H2,1H3,(H3,14,15,16)
InChIKeyMNKPFZKBBOVHKA-UHFFFAOYSA-N
XLogP1.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.66
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 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 75532858) is 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCCCN/C(N)=N/CCCOCC(F)(F)F.
What is the InChIKey of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is MNKPFZKBBOVHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-2-3-5-15-9(14)16-6-4-7-17-8-10(11,12)13/h2-8H2,1H3,(H3,14,15,16).
What are the key properties of 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 255.28 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 75532858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).