1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione

C15H11F3O2 — CID 174295450

IUPAC1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H11F3O2/c1-9(19)13(14(20)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3
InChIKeyKGJXAKLCSOPLIR-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.64
Rot. Bonds3

About 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione

1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione (PubChem CID 174295450) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione
PubChem CID174295450
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Name1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)c1cccc2ccccc12
InChIInChI=1S/C15H11F3O2/c1-9(19)13(14(20)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3
InChIKeyKGJXAKLCSOPLIR-UHFFFAOYSA-N
XLogP3.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
dinaphthalen-1-ylmethyl (2R)-2-(4-tert-butylphenyl)-2-fluoropropanoate
CID 102204034
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
N-(2-hydroxy-1-naphthalen-1-ylethyl)-N-methylacetamide
CID 116860926
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
CID 102414342
2,2,2-trichloro-N-(1-naphthalen-1-ylethyl)acetamide
CID 14511505
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
CID 174992561
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
propan-2-yl 2-amino-2-naphthalen-1-ylacetate
CID 139951095

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione?
The IUPAC name of 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione (CID 174295450) is 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione.
What is the SMILES notation for 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione?
The canonical SMILES for 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione is CC(=O)C(C(=O)C(F)(F)F)c1cccc2ccccc12.
What is the InChIKey of 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione?
The InChIKey is KGJXAKLCSOPLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c1-9(19)13(14(20)15(16,17)18)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,1H3.
What are the key properties of 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione?
1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione has a molecular weight of 280.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-naphthalen-1-ylpentane-2,4-dione is sourced from PubChem (CID 174295450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).