1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

C18H15F3O2 — CID 20503065

IUPAC1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(22)11-17(23)18(19,20)21/h3-10H,2,11H2,1H3
InChIKeyCGFPCTRMGSGERP-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.62
Rot. Bonds5

About 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione

1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 20503065) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID20503065
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(22)11-17(23)18(19,20)21/h3-10H,2,11H2,1H3
InChIKeyCGFPCTRMGSGERP-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.62
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

1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503209
1-(4-ethylphenyl)hexane-1,3-dione
CID 61393286
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
3-(4-ethylanilino)-1-(4-phenylphenyl)propan-1-one
CID 4097731
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 150386975
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 22316848
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
4,4,4-trifluoro-1-[4-(1,3-oxazol-4-yl)phenyl]butane-1,3-dione
CID 22316772

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 20503065) is 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is CCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is CGFPCTRMGSGERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(22)11-17(23)18(19,20)21/h3-10H,2,11H2,1H3.
What are the key properties of 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 320.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 20503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).