1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C11H21F3IN3 — CID 111986504

IUPAC1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C11H20F3N3.HI/c1-3-5-6-8-16-10(15-4-2)17-9-7-11(12,13)14;/h3,5H,4,6-9H2,1-2H3,(H2,15,16,17);1H/b5-3+;
InChIKeyZNZQQWABUOXPEF-WGCWOXMQSA-N
MW379.21 g/mol
LogP3.08
Rot. Bonds6

About 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111986504) has the molecular formula C11H21F3IN3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111986504
Molecular FormulaC11H21F3IN3
Molecular Weight379.21 g/mol
Exact Mass379.07
IUPAC Name1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N/CCC(F)(F)F)NCC.I
InChIInChI=1S/C11H20F3N3.HI/c1-3-5-6-8-16-10(15-4-2)17-9-7-11(12,13)14;/h3,5H,4,6-9H2,1-2H3,(H2,15,16,17);1H/b5-3+;
InChIKeyZNZQQWABUOXPEF-WGCWOXMQSA-N
XLogP3.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
3-Ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109496893
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109497268
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109497288
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497790
1,2-Dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109498805
1-Cyclopent-3-en-1-yl-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109768548
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109768772
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109768773
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109769704

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111986504) is 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/C=C/CCN/C(=N/CCC(F)(F)F)NCC.I.
What is the InChIKey of 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZNZQQWABUOXPEF-WGCWOXMQSA-N. The full InChI is InChI=1S/C11H20F3N3.HI/c1-3-5-6-8-16-10(15-4-2)17-9-7-11(12,13)14;/h3,5H,4,6-9H2,1-2H3,(H2,15,16,17);1H/b5-3+;.
What are the key properties of 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 379.21 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-pent-3-enyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111986504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).