2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid

C18H16F4O3S — CID 22504783

IUPAC2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2F)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H16F4O3S/c1-10-5-14(6-11(2)17(10)25-8-16(23)24)26-9-12-3-4-13(7-15(12)19)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyTXKXUNZFEDHSSC-UHFFFAOYSA-N
MW388.38 g/mol
LogP5.22
Rot. Bonds6

About 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid

2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 22504783) has the molecular formula C18H16F4O3S and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid
PubChem CID22504783
Molecular FormulaC18H16F4O3S
Molecular Weight388.38 g/mol
Exact Mass388.08
IUPAC Name2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1cc(SCc2ccc(C(F)(F)F)cc2F)cc(C)c1OCC(=O)O
InChIInChI=1S/C18H16F4O3S/c1-10-5-14(6-11(2)17(10)25-8-16(23)24)26-9-12-3-4-13(7-15(12)19)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24)
InChIKeyTXKXUNZFEDHSSC-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid 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 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid (CID 22504783) is 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid is Cc1cc(SCc2ccc(C(F)(F)F)cc2F)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is TXKXUNZFEDHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O3S/c1-10-5-14(6-11(2)17(10)25-8-16(23)24)26-9-12-3-4-13(7-15(12)19)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid?
2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 388.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 22504783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).