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

C18H15F3O2 — CID 22947144

IUPAC1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3O2/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21/h3-10H,2,11H2,1H3
InChIKeyOIEQHTVOTAJWFW-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.72
Rot. Bonds5

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

1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 22947144) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID22947144
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3O2/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21/h3-10H,2,11H2,1H3
InChIKeyOIEQHTVOTAJWFW-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
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-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 91590027
N'-(4-ethylbenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 7925712
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(1-methylimidazol-4-yl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 107972641
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
CID 175394574
CID 175394574

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (CID 22947144) is 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is CCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is OIEQHTVOTAJWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21/h3-10H,2,11H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 320.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 22947144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).