1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C15H19F3IN3 — CID 136921127

IUPAC1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1ccc(C(F)(F)F)cc1)NCC.I
InChIInChI=1S/C15H18F3N3.HI/c1-3-10-20-14(19-4-2)21-11-9-12-5-7-13(8-6-12)15(16,17)18;/h1,5-8H,4,9-11H2,2H3,(H2,19,20,21);1H
InChIKeyNLKCZOKNVGTXKQ-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.05
Rot. Bonds5

About 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 136921127) has the molecular formula C15H19F3IN3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID136921127
Molecular FormulaC15H19F3IN3
Molecular Weight425.24 g/mol
Exact Mass425.06
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCc1ccc(C(F)(F)F)cc1)NCC.I
InChIInChI=1S/C15H18F3N3.HI/c1-3-10-20-14(19-4-2)21-11-9-12-5-7-13(8-6-12)15(16,17)18;/h1,5-8H,4,9-11H2,2H3,(H2,19,20,21);1H
InChIKeyNLKCZOKNVGTXKQ-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(dimethylamino)phenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922197
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922262
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-prop-2-ynyl-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 136921991
2-[2-(4-cyclopentyloxyphenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922263
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136922200
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 136921127) is 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C#CCN/C(=N/CCc1ccc(C(F)(F)F)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is NLKCZOKNVGTXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3.HI/c1-3-10-20-14(19-4-2)21-11-9-12-5-7-13(8-6-12)15(16,17)18;/h1,5-8H,4,9-11H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 425.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136921127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).