1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one

C11H6F4O — CID 114961945

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H6F4O/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h1,4-6H,3H2
InChIKeyZOPSCZWFVUVGGX-UHFFFAOYSA-N
MW230.16 g/mol
LogP3.05
Rot. Bonds2

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one

1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one (PubChem CID 114961945) has the molecular formula C11H6F4O and a molecular weight of 230.16 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
PubChem CID114961945
Molecular FormulaC11H6F4O
Molecular Weight230.16 g/mol
Exact Mass230.04
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H6F4O/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h1,4-6H,3H2
InChIKeyZOPSCZWFVUVGGX-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67614021
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
2-cyclohexyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967621
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 107290977
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one (CID 114961945) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one is C#CCC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one?
The InChIKey is ZOPSCZWFVUVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O/c1-2-3-10(16)7-4-5-9(12)8(6-7)11(13,14)15/h1,4-6H,3H2.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one?
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one has a molecular weight of 230.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one is sourced from PubChem (CID 114961945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).