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

C12H23F2N3 — CID 109483769

IUPAC3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCC(F)F
InChIInChI=1S/C12H23F2N3/c1-4-5-6-7-8-9-17(3)12(15-2)16-10-11(13)14/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyYSTUWWVXOMQIBV-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.51
Rot. Bonds8

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

3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine (PubChem CID 109483769) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
PubChem CID109483769
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
SMILESC=CCCCCCN(C)/C(=N/C)NCC(F)F
InChIInChI=1S/C12H23F2N3/c1-4-5-6-7-8-9-17(3)12(15-2)16-10-11(13)14/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyYSTUWWVXOMQIBV-UHFFFAOYSA-N
XLogP2.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.51
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-[2-(Cyclopenten-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471599
1-[2-(Cyclopenten-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474727
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-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-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The IUPAC name of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine (CID 109483769) is 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine is C=CCCCCCN(C)/C(=N/C)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
The InChIKey is YSTUWWVXOMQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3/c1-4-5-6-7-8-9-17(3)12(15-2)16-10-11(13)14/h4,11H,1,5-10H2,2-3H3,(H,15,16).
What are the key properties of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine?
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine has a molecular weight of 247.33 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine is sourced from PubChem (CID 109483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).