4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one

C17H15F3O2 — CID 71421950

IUPAC4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKeyXEKFSIQAFBSKKL-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.61
Rot. Bonds5

About 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one

4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one (PubChem CID 71421950) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
PubChem CID71421950
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
InChIKeyXEKFSIQAFBSKKL-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
CID 102284536
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539732

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one (CID 71421950) is 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one is COc1ccc(C(CC(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one?
The InChIKey is XEKFSIQAFBSKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-22-14-9-7-12(8-10-14)15(17(18,19)20)11-16(21)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one?
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one has a molecular weight of 308.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one is sourced from PubChem (CID 71421950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).