2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine

C12H12F3N3O — CID 119147793

IUPAC2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESC#CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O/c1-2-3-8-17-11(16)18-9-4-6-10(7-5-9)19-12(13,14)15/h1,4-7H,3,8H2,(H3,16,17,18)
InChIKeyIGYLUMUFAKCOFD-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.34
Rot. Bonds4

About 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine

2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 119147793) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID119147793
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESC#CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O/c1-2-3-8-17-11(16)18-9-4-6-10(7-5-9)19-12(13,14)15/h1,4-7H,3,8H2,(H3,16,17,18)
InChIKeyIGYLUMUFAKCOFD-UHFFFAOYSA-N
XLogP2.34
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 119147793) is 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine is C#CCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is IGYLUMUFAKCOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-2-3-8-17-11(16)18-9-4-6-10(7-5-9)19-12(13,14)15/h1,4-7H,3,8H2,(H3,16,17,18).
What are the key properties of 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 271.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 119147793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).