[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene

C19H17F3O — CID 132505847

IUPAC[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene
SMILESFC(F)(F)CC(C#Cc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H17F3O/c20-19(21,22)13-18(12-11-16-7-3-1-4-8-16)15-23-14-17-9-5-2-6-10-17/h1-10,18H,13-15H2
InChIKeyHSQLFOQIJYABEZ-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.82
Rot. Bonds5

About [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene

[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene (PubChem CID 132505847) has the molecular formula C19H17F3O and a molecular weight of 318.34 g/mol. Its IUPAC name is [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene.

Molecular Properties

Compound Name[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene
PubChem CID132505847
Molecular FormulaC19H17F3O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene
SMILESFC(F)(F)CC(C#Cc1ccccc1)COCc1ccccc1
InChIInChI=1S/C19H17F3O/c20-19(21,22)13-18(12-11-16-7-3-1-4-8-16)15-23-14-17-9-5-2-6-10-17/h1-10,18H,13-15H2
InChIKeyHSQLFOQIJYABEZ-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene?
The IUPAC name of [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene (CID 132505847) is [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene.
What is the SMILES notation for [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene?
The canonical SMILES for [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene is FC(F)(F)CC(C#Cc1ccccc1)COCc1ccccc1.
What is the InChIKey of [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene?
The InChIKey is HSQLFOQIJYABEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O/c20-19(21,22)13-18(12-11-16-7-3-1-4-8-16)15-23-14-17-9-5-2-6-10-17/h1-10,18H,13-15H2.
What are the key properties of [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene?
[4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene has a molecular weight of 318.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-2-(2,2,2-trifluoroethyl)but-3-ynoxy]methylbenzene is sourced from PubChem (CID 132505847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).