1,1,1-trifluoro-4-phenylbut-3-yn-2-one

C10H5F3O — CID 11127227

IUPAC1,1,1-trifluoro-4-phenylbut-3-yn-2-one
SMILESO=C(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyLISOVATZGSPQOC-UHFFFAOYSA-N
MW198.14 g/mol
LogP2.17
Rot. Bonds

About 1,1,1-trifluoro-4-phenylbut-3-yn-2-one

1,1,1-trifluoro-4-phenylbut-3-yn-2-one (PubChem CID 11127227) has the molecular formula C10H5F3O and a molecular weight of 198.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-phenylbut-3-yn-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-phenylbut-3-yn-2-one
PubChem CID11127227
Molecular FormulaC10H5F3O
Molecular Weight198.14 g/mol
Exact Mass198.03
IUPAC Name1,1,1-trifluoro-4-phenylbut-3-yn-2-one
SMILESO=C(C#Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H5F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyLISOVATZGSPQOC-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 52.17
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 1,1,1-trifluoro-4-phenylbut-3-yn-2-one?
The IUPAC name of 1,1,1-trifluoro-4-phenylbut-3-yn-2-one (CID 11127227) is 1,1,1-trifluoro-4-phenylbut-3-yn-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-phenylbut-3-yn-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-phenylbut-3-yn-2-one is O=C(C#Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-phenylbut-3-yn-2-one?
The InChIKey is LISOVATZGSPQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H.
What are the key properties of 1,1,1-trifluoro-4-phenylbut-3-yn-2-one?
1,1,1-trifluoro-4-phenylbut-3-yn-2-one has a molecular weight of 198.14 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-phenylbut-3-yn-2-one is sourced from PubChem (CID 11127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).