3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide

C14H27F3IN3 — CID 109496893

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCCC(F)(F)F)NCC.I
InChIInChI=1S/C14H26F3N3.HI/c1-4-6-9-12-20(3)13(18-5-2)19-11-8-7-10-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H
InChIKeyXDMHJBGGAMFYAG-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.20
Rot. Bonds9

About 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide

3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide (PubChem CID 109496893) has the molecular formula C14H27F3IN3 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
PubChem CID109496893
Molecular FormulaC14H27F3IN3
Molecular Weight421.29 g/mol
Exact Mass421.12
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\CCCCC(F)(F)F)NCC.I
InChIInChI=1S/C14H26F3N3.HI/c1-4-6-9-12-20(3)13(18-5-2)19-11-8-7-10-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H
InChIKeyXDMHJBGGAMFYAG-UHFFFAOYSA-N
XLogP4.20
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.20
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

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
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-(3,3,3-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
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide (CID 109496893) is 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide is C=CCCCN(C)/C(=N\CCCCC(F)(F)F)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The InChIKey is XDMHJBGGAMFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3.HI/c1-4-6-9-12-20(3)13(18-5-2)19-11-8-7-10-14(15,16)17;/h4H,1,5-12H2,2-3H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide has a molecular weight of 421.29 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide is sourced from PubChem (CID 109496893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).