1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C16H29F3N4 — CID 109484053

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H29F3N4/c1-4-5-6-7-8-10-22(3)15(20-2)21-14-9-11-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyVKZOOLRDXFUSJY-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.88
Rot. Bonds8

About 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 109484053) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID109484053
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC=CCCCCCN(C)/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H29F3N4/c1-4-5-6-7-8-10-22(3)15(20-2)21-14-9-11-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyVKZOOLRDXFUSJY-UHFFFAOYSA-N
XLogP2.88
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.88
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

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 71879087
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109482924
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109482925
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109483218
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109483219
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109484052
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109484300
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109484486
3-Ethyl-1-hept-6-enyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109484487
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 109484053) is 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C=CCCCCCN(C)/C(=N\C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is VKZOOLRDXFUSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/c1-4-5-6-7-8-10-22(3)15(20-2)21-14-9-11-23(12-14)13-16(17,18)19/h4,14H,1,5-13H2,2-3H3,(H,20,21).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 109484053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).