1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one

C11H7F3O — CID 114962023

IUPAC1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H7F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h1,3-4,6-7H,5H2
InChIKeyLQNAQZJCGPMDDV-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.91
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one

1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one (PubChem CID 114962023) has the molecular formula C11H7F3O and a molecular weight of 212.17 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
PubChem CID114962023
Molecular FormulaC11H7F3O
Molecular Weight212.17 g/mol
Exact Mass212.04
IUPAC Name1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H7F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h1,3-4,6-7H,5H2
InChIKeyLQNAQZJCGPMDDV-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 113318830
potassium 2-(trifluoromethyl)benzoate
CID 162538888
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
2-(1-aminocyclopentyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 116578791
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 24725996
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073
3-thiophen-2-yl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114973258
pent-2-en-4-ynyl 2-(trifluoromethyl)benzoate
CID 531205

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one (CID 114962023) is 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one is C#CCC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one?
The InChIKey is LQNAQZJCGPMDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h1,3-4,6-7H,5H2.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one?
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one has a molecular weight of 212.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one is sourced from PubChem (CID 114962023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).