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

C11H22F3N3O2 — CID 110973821

IUPAC1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-15-10(16-5-3-7-18-2)17-6-4-8-19-9-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyPJXYGTBWFCBPQZ-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.16
Rot. Bonds9

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

1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110973821) has the molecular formula C11H22F3N3O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110973821
Molecular FormulaC11H22F3N3O2
Molecular Weight285.31 g/mol
Exact Mass285.17
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC)NCCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-15-10(16-5-3-7-18-2)17-6-4-8-19-9-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyPJXYGTBWFCBPQZ-UHFFFAOYSA-N
XLogP1.16
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110973821) is 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOC)NCCCOCC(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is PJXYGTBWFCBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2/c1-15-10(16-5-3-7-18-2)17-6-4-8-19-9-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 285.31 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110973821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).