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

C20H19F3O2 — CID 20503209

IUPAC1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCCCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18(24)13-19(25)20(21,22)23/h5-12H,2-4,13H2,1H3
InChIKeyYBSPRTGOYYGMNE-UHFFFAOYSA-N
MW348.36 g/mol
LogP5.40
Rot. Bonds7

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

1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 20503209) has the molecular formula C20H19F3O2 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID20503209
Molecular FormulaC20H19F3O2
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESCCCCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18(24)13-19(25)20(21,22)23/h5-12H,2-4,13H2,1H3
InChIKeyYBSPRTGOYYGMNE-UHFFFAOYSA-N
XLogP5.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 55.40
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-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
1-[4-(4-pentylphenyl)phenyl]heptane-1,3-dione
CID 20503237
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
N-(4-butylphenyl)-2,2,2-trifluoro-N-(2,2,2-trifluoroacetyl)acetamide
CID 91741509
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
4-(4-dodecylphenyl)benzoic acid
CID 3092136
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 20503209) is 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is CCCCc1ccc(-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is YBSPRTGOYYGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18(24)13-19(25)20(21,22)23/h5-12H,2-4,13H2,1H3.
What are the key properties of 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 348.36 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 20503209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).