1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone

C23H18F4O2S — CID 2801383

IUPAC1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
SMILESO=C(CSCc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18F4O2S/c24-20-8-4-16(5-9-20)13-29-21-10-6-18(7-11-21)22(28)15-30-14-17-2-1-3-19(12-17)23(25,26)27/h1-12H,13-15H2
InChIKeyNJJUBXXKOJTVMC-UHFFFAOYSA-N
MW434.45 g/mol
LogP6.54
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone

1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone (PubChem CID 2801383) has the molecular formula C23H18F4O2S and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
PubChem CID2801383
Molecular FormulaC23H18F4O2S
Molecular Weight434.45 g/mol
Exact Mass434.10
IUPAC Name1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
SMILESO=C(CSCc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18F4O2S/c24-20-8-4-16(5-9-20)13-29-21-10-6-18(7-11-21)22(28)15-30-14-17-2-1-3-19(12-17)23(25,26)27/h1-12H,13-15H2
InChIKeyNJJUBXXKOJTVMC-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The IUPAC name of 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone (CID 2801383) is 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone is O=C(CSCc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
The InChIKey is NJJUBXXKOJTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4O2S/c24-20-8-4-16(5-9-20)13-29-21-10-6-18(7-11-21)22(28)15-30-14-17-2-1-3-19(12-17)23(25,26)27/h1-12H,13-15H2.
What are the key properties of 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone?
1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone has a molecular weight of 434.45 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methoxy]phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone is sourced from PubChem (CID 2801383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).