3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione

C13H13F3O3 — CID 66765026

IUPAC3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
SMILESCC(=O)C(O)C(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-8(17)12(19)11(18)6-5-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12,19H,5-6H2,1H3
InChIKeyPJDQBHGDFIXLAM-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.16
Rot. Bonds5

About 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione

3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione (PubChem CID 66765026) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
PubChem CID66765026
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione
SMILESCC(=O)C(O)C(=O)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-8(17)12(19)11(18)6-5-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12,19H,5-6H2,1H3
InChIKeyPJDQBHGDFIXLAM-UHFFFAOYSA-N
XLogP2.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
1-[3-(trifluoromethyl)phenyl]heptan-4-ol
CID 64513695
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione?
The IUPAC name of 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione (CID 66765026) is 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione.
What is the SMILES notation for 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione?
The canonical SMILES for 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione is CC(=O)C(O)C(=O)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione?
The InChIKey is PJDQBHGDFIXLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-8(17)12(19)11(18)6-5-9-3-2-4-10(7-9)13(14,15)16/h2-4,7,12,19H,5-6H2,1H3.
What are the key properties of 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione?
3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione has a molecular weight of 274.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[3-(trifluoromethyl)phenyl]hexane-2,4-dione is sourced from PubChem (CID 66765026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).