1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C13H24F3N3O — CID 109495875

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCOCC(F)(F)F
InChIInChI=1S/C13H24F3N3O/c1-4-5-6-9-19(3)12(17-2)18-8-7-10-20-11-13(14,15)16/h4H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyONJXWFPXIHCNBE-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.43
Rot. Bonds9

About 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 109495875) has the molecular formula C13H24F3N3O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID109495875
Molecular FormulaC13H24F3N3O
Molecular Weight295.35 g/mol
Exact Mass295.19
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC=CCCCN(C)/C(=N/C)NCCCOCC(F)(F)F
InChIInChI=1S/C13H24F3N3O/c1-4-5-6-9-19(3)12(17-2)18-8-7-10-20-11-13(14,15)16/h4H,1,5-11H2,2-3H3,(H,17,18)
InChIKeyONJXWFPXIHCNBE-UHFFFAOYSA-N
XLogP2.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109482908
1-Hept-6-enyl-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109482909
1,2-Dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109495874
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109496992
3-Ethyl-1-methyl-1-pent-4-enyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109496993
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109497268
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109497288
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497790
1-Cyclopent-3-en-1-yl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109768337
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109769841
2-Methyl-1-prop-2-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110980292

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 109495875) is 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C=CCCCN(C)/C(=N/C)NCCCOCC(F)(F)F.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is ONJXWFPXIHCNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O/c1-4-5-6-9-19(3)12(17-2)18-8-7-10-20-11-13(14,15)16/h4H,1,5-11H2,2-3H3,(H,17,18).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 295.35 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 109495875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).