1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C11H22F3N3O — CID 109471415

IUPAC1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-4-8-18-9-7-17-10(15-2)16-6-5-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyKOJLUYFRAVAIRU-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds8

About 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471415) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471415
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCOCCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-4-8-18-9-7-17-10(15-2)16-6-5-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyKOJLUYFRAVAIRU-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
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

1-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
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
CID 75532858
1-[2-(2,2-Difluoroethoxy)ethyl]-2-methylguanidine
CID 103090728
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471415) is 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCCCOCCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is KOJLUYFRAVAIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-3-4-8-18-9-7-17-10(15-2)16-6-5-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 269.31 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).