4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one

C18H14F6O2S — CID 122606027

IUPAC4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C18H14F6O2S/c1-9-3-4-11(15(20)14(9)19)12-5-6-13(26-18(22,23)24)16(21)17(12)27-8-7-10(2)25/h3-6H,7-8H2,1-2H3
InChIKeyBDTKTNDOUJXMHI-UHFFFAOYSA-N
MW408.36 g/mol
LogP6.05
Rot. Bonds6

About 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one

4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one (PubChem CID 122606027) has the molecular formula C18H14F6O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one.

Molecular Properties

Compound Name4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one
PubChem CID122606027
Molecular FormulaC18H14F6O2S
Molecular Weight408.36 g/mol
Exact Mass408.06
IUPAC Name4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one
SMILESCC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C18H14F6O2S/c1-9-3-4-11(15(20)14(9)19)12-5-6-13(26-18(22,23)24)16(21)17(12)27-8-7-10(2)25/h3-6H,7-8H2,1-2H3
InChIKeyBDTKTNDOUJXMHI-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one?
The IUPAC name of 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one (CID 122606027) is 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one.
What is the SMILES notation for 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one?
The canonical SMILES for 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one is CC(=O)CCSc1c(-c2ccc(C)c(F)c2F)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one?
The InChIKey is BDTKTNDOUJXMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O2S/c1-9-3-4-11(15(20)14(9)19)12-5-6-13(26-18(22,23)24)16(21)17(12)27-8-7-10(2)25/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one?
4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one has a molecular weight of 408.36 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-difluoro-4-methylphenyl)-2-fluoro-3-(trifluoromethoxy)phenyl]sulfanylbutan-2-one is sourced from PubChem (CID 122606027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).