3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine

C13H26FN3 — CID 109484401

IUPAC3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCF
InChIInChI=1S/C13H26FN3/c1-4-5-6-7-8-12-17(3)13(15-2)16-11-9-10-14/h4H,1,5-12H2,2-3H3,(H,15,16)
InChIKeyBGIKKKYMQVOEED-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.60
Rot. Bonds9

About 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine

3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109484401) has the molecular formula C13H26FN3 and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109484401
Molecular FormulaC13H26FN3
Molecular Weight243.37 g/mol
Exact Mass243.21
IUPAC Name3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCCCF
InChIInChI=1S/C13H26FN3/c1-4-5-6-7-8-12-17(3)13(15-2)16-11-9-10-14/h4H,1,5-12H2,2-3H3,(H,15,16)
InChIKeyBGIKKKYMQVOEED-UHFFFAOYSA-N
XLogP2.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
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
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109484564

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine (CID 109484401) is 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCCCF.
What is the InChIKey of 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is BGIKKKYMQVOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26FN3/c1-4-5-6-7-8-12-17(3)13(15-2)16-11-9-10-14/h4H,1,5-12H2,2-3H3,(H,15,16).
What are the key properties of 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine?
3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 243.37 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109484401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).