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

C11H10F3N3O — CID 111031568

IUPAC2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESC#CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O/c1-2-7-16-10(15)17-8-3-5-9(6-4-8)18-11(12,13)14/h1,3-6H,7H2,(H3,15,16,17)
InChIKeyDJWGNOHDJDKTCL-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.95
Rot. Bonds3

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

2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111031568) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111031568
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESC#CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O/c1-2-7-16-10(15)17-8-3-5-9(6-4-8)18-11(12,13)14/h1,3-6H,7H2,(H3,15,16,17)
InChIKeyDJWGNOHDJDKTCL-UHFFFAOYSA-N
XLogP1.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
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-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 110061966
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061965
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

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111031568) is 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine is C#CC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is DJWGNOHDJDKTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-2-7-16-10(15)17-8-3-5-9(6-4-8)18-11(12,13)14/h1,3-6H,7H2,(H3,15,16,17).
What are the key properties of 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 257.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111031568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).