1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene

C13H11F3O — CID 71418169

IUPAC1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene
SMILESC=COC(C#CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)13(14,15)16/h4,6-9,12H,2H2,1H3
InChIKeyGIMFEHIKVBEMCN-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.93
Rot. Bonds3

About 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene

1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene (PubChem CID 71418169) has the molecular formula C13H11F3O and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene
PubChem CID71418169
Molecular FormulaC13H11F3O
Molecular Weight240.22 g/mol
Exact Mass240.08
IUPAC Name1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene
SMILESC=COC(C#CC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)13(14,15)16/h4,6-9,12H,2H2,1H3
InChIKeyGIMFEHIKVBEMCN-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene (CID 71418169) is 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene is C=COC(C#CC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene?
The InChIKey is GIMFEHIKVBEMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O/c1-3-5-12(17-4-2)10-6-8-11(9-7-10)13(14,15)16/h4,6-9,12H,2H2,1H3.
What are the key properties of 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene?
1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene has a molecular weight of 240.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenoxybut-2-ynyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 71418169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).