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

C19H15F3O2 — CID 150386975

IUPAC1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESC=Cc1ccc(Cc2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2/c1-2-13-3-5-14(6-4-13)11-15-7-9-16(10-8-15)17(23)12-18(24)19(20,21)22/h2-10H,1,11-12H2
InChIKeyHAWZJFVGJURKMT-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.62
Rot. Bonds6

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

1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 150386975) has the molecular formula C19H15F3O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione
PubChem CID150386975
Molecular FormulaC19H15F3O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione
SMILESC=Cc1ccc(Cc2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2/c1-2-13-3-5-14(6-4-13)11-15-7-9-16(10-8-15)17(23)12-18(24)19(20,21)22/h2-10H,1,11-12H2
InChIKeyHAWZJFVGJURKMT-UHFFFAOYSA-N
XLogP4.62
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
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

3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
1,4-bis[(4-ethenylphenyl)methyl]benzene
CID 20738932
1-ethenyl-4-[[4-[[4-[(4-ethenylphenyl)methyl]phenyl]methyl]phenyl]methyl]benzene
CID 163649628
1-(4-ethenylphenyl)butane-1,3-dione
CID 11622470
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503209
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate
CID 170481118
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 22316848
4,4,4-trifluoro-1-[4-(3-hydroxyprop-1-ynyl)phenyl]butane-1,3-dione
CID 169485801
4-ethenylbenzoic acid;silver
CID 58108047

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione (CID 150386975) is 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione is C=Cc1ccc(Cc2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is HAWZJFVGJURKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2/c1-2-13-3-5-14(6-4-13)11-15-7-9-16(10-8-15)17(23)12-18(24)19(20,21)22/h2-10H,1,11-12H2.
What are the key properties of 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione?
1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 332.32 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethenylphenyl)methyl]phenyl]-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 150386975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).