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

C12H24F2IN3 — CID 109483768

IUPAC3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(F)F.I
InChIInChI=1S/C12H23F2N3.HI/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);1H
InChIKeyNAMHTVMISLHPAI-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.12
Rot. Bonds8

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

3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483768) has the molecular formula C12H24F2IN3 and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483768
Molecular FormulaC12H24F2IN3
Molecular Weight375.25 g/mol
Exact Mass375.10
IUPAC Name3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/C)NCC(F)F.I
InChIInChI=1S/C12H23F2N3.HI/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);1H
InChIKeyNAMHTVMISLHPAI-UHFFFAOYSA-N
XLogP3.12
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.12
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[4-(dimethylamino)-2-ethoxybutyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483385
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536
methyl 3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 109496058
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482930
3-[2-(dimethylamino)-4-methylpentyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496708
1-hept-6-enyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109483880
3-[2-[cyclopropyl(methyl)amino]propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499441
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
1-hept-6-enyl-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109484484

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483768) is 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/C)NCC(F)F.I.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is NAMHTVMISLHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3.HI/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);1H.
What are the key properties of 3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-(2,2-difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 375.25 g/mol, XLogP of 3.12, 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;hydroiodide is sourced from PubChem (CID 109483768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).