4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one

C22H16F4OS — CID 132517986

IUPAC4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one
SMILESO=C(CC(Sc1ccc(F)cc1)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H16F4OS/c23-18-11-13-19(14-12-18)28-21(22(24,25)26,17-9-5-2-6-10-17)15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyTUSLIDLCAGJQJU-UHFFFAOYSA-N
MW404.43 g/mol
LogP6.65
Rot. Bonds6

About 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one

4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one (PubChem CID 132517986) has the molecular formula C22H16F4OS and a molecular weight of 404.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one
PubChem CID132517986
Molecular FormulaC22H16F4OS
Molecular Weight404.43 g/mol
Exact Mass404.09
IUPAC Name4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one
SMILESO=C(CC(Sc1ccc(F)cc1)(c1ccccc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H16F4OS/c23-18-11-13-19(14-12-18)28-21(22(24,25)26,17-9-5-2-6-10-17)15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChIKeyTUSLIDLCAGJQJU-UHFFFAOYSA-N
XLogP6.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one (CID 132517986) is 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one is O=C(CC(Sc1ccc(F)cc1)(c1ccccc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one?
The InChIKey is TUSLIDLCAGJQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4OS/c23-18-11-13-19(14-12-18)28-21(22(24,25)26,17-9-5-2-6-10-17)15-20(27)16-7-3-1-4-8-16/h1-14H,15H2.
What are the key properties of 4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one?
4,4,4-trifluoro-3-(4-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one has a molecular weight of 404.43 g/mol, XLogP of 6.65, 6 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-fluorophenyl)sulfanyl-1,3-diphenylbutan-1-one is sourced from PubChem (CID 132517986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).