2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine

C13H25F2N3 — CID 109483559

IUPAC2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC(F)F)NCC
InChIInChI=1S/C13H25F2N3/c1-4-6-7-8-9-10-18(3)13(16-5-2)17-11-12(14)15/h4,12H,1,5-11H2,2-3H3,(H,16,17)
InChIKeySQAWEZLBYCJRDK-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.90
Rot. Bonds9

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

2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (PubChem CID 109483559) has the molecular formula C13H25F2N3 and a molecular weight of 261.36 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
PubChem CID109483559
Molecular FormulaC13H25F2N3
Molecular Weight261.36 g/mol
Exact Mass261.20
IUPAC Name2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
SMILESC=CCCCCCN(C)/C(=N\CC(F)F)NCC
InChIInChI=1S/C13H25F2N3/c1-4-6-7-8-9-10-18(3)13(16-5-2)17-11-12(14)15/h4,12H,1,5-11H2,2-3H3,(H,16,17)
InChIKeySQAWEZLBYCJRDK-UHFFFAOYSA-N
XLogP2.90
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.90
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The IUPAC name of 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine (CID 109483559) is 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is C=CCCCCCN(C)/C(=N\CC(F)F)NCC.
What is the InChIKey of 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
The InChIKey is SQAWEZLBYCJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2N3/c1-4-6-7-8-9-10-18(3)13(16-5-2)17-11-12(14)15/h4,12H,1,5-11H2,2-3H3,(H,16,17).
What are the key properties of 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine?
2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine has a molecular weight of 261.36 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine is sourced from PubChem (CID 109483559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).