(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene

C15H15F3O — CID 86077595

IUPAC(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene
SMILESC=CC(c1ccccc1)C(OCC#CC)C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-3-5-11-19-14(15(16,17)18)13(4-2)12-9-7-6-8-10-12/h4,6-10,13-14H,2,11H2,1H3
InChIKeyROBKWLTZMPIVFI-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.93
Rot. Bonds5

About (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene

(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene (PubChem CID 86077595) has the molecular formula C15H15F3O and a molecular weight of 268.28 g/mol. Its IUPAC name is (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene.

Molecular Properties

Compound Name(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene
PubChem CID86077595
Molecular FormulaC15H15F3O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene
SMILESC=CC(c1ccccc1)C(OCC#CC)C(F)(F)F
InChIInChI=1S/C15H15F3O/c1-3-5-11-19-14(15(16,17)18)13(4-2)12-9-7-6-8-10-12/h4,6-10,13-14H,2,11H2,1H3
InChIKeyROBKWLTZMPIVFI-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene?
The IUPAC name of (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene (CID 86077595) is (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene.
What is the SMILES notation for (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene?
The canonical SMILES for (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene is C=CC(c1ccccc1)C(OCC#CC)C(F)(F)F.
What is the InChIKey of (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene?
The InChIKey is ROBKWLTZMPIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O/c1-3-5-11-19-14(15(16,17)18)13(4-2)12-9-7-6-8-10-12/h4,6-10,13-14H,2,11H2,1H3.
What are the key properties of (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene?
(4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene has a molecular weight of 268.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-ynoxy-5,5,5-trifluoropent-1-en-3-yl)benzene is sourced from PubChem (CID 86077595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).