4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione

C13H9F3O3 — CID 169485801

IUPAC4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h3-6,17H,7-8H2
InChIKeyWACHOGDCXNZZEU-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.73
Rot. Bonds3

About 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione

4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione (PubChem CID 169485801) has the molecular formula C13H9F3O3 and a molecular weight of 270.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
PubChem CID169485801
Molecular FormulaC13H9F3O3
Molecular Weight270.21 g/mol
Exact Mass270.05
IUPAC Name4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h3-6,17H,7-8H2
InChIKeyWACHOGDCXNZZEU-UHFFFAOYSA-N
XLogP1.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione 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

4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
4-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63227870
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 22316848
3-(4-fluorophenyl)prop-2-yn-1-ol
CID 2782698
3-[4-[(E)-hept-3-en-4-yl]phenyl]prop-2-yn-1-ol
CID 134394928
4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]benzamide
CID 90549909
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutane-1,3-dione
CID 12921697
4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
CID 22316772
4-(4-hydroxybut-1-ynyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54922298

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione (CID 169485801) is 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(C#CCO)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione?
The InChIKey is WACHOGDCXNZZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O3/c14-13(15,16)12(19)8-11(18)10-5-3-9(4-6-10)2-1-7-17/h3-6,17H,7-8H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione?
4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione has a molecular weight of 270.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 169485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).