1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene

C22H18F4OS — CID 71271749

IUPAC1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1SCC(F)(F)F
InChIInChI=1S/C22H18F4OS/c1-15-10-20(23)19(12-21(15)28-14-22(24,25)26)17-7-5-6-16(11-17)13-27-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3
InChIKeyODULEXAXJIUHNL-UHFFFAOYSA-N
MW406.44 g/mol
LogP7.03
Rot. Bonds6

About 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene

1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 71271749) has the molecular formula C22H18F4OS and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID71271749
Molecular FormulaC22H18F4OS
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1SCC(F)(F)F
InChIInChI=1S/C22H18F4OS/c1-15-10-20(23)19(12-21(15)28-14-22(24,25)26)17-7-5-6-16(11-17)13-27-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3
InChIKeyODULEXAXJIUHNL-UHFFFAOYSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene 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 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 71271749) is 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene is Cc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1SCC(F)(F)F.
What is the InChIKey of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is ODULEXAXJIUHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4OS/c1-15-10-20(23)19(12-21(15)28-14-22(24,25)26)17-7-5-6-16(11-17)13-27-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3.
What are the key properties of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene?
1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 406.44 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 71271749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).