2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

C19H17F5O4S — CID 11373952

IUPAC2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(F)(F)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C19H17F5O4S/c1-12-8-15(6-7-16(12)27-9-17(25)26)29-11-18(20,21)10-28-14-4-2-13(3-5-14)19(22,23)24/h2-8H,9-11H2,1H3,(H,25,26)
InChIKeyZPRWRAXERILZDD-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.28
Rot. Bonds9

About 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 11373952) has the molecular formula C19H17F5O4S and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID11373952
Molecular FormulaC19H17F5O4S
Molecular Weight436.40 g/mol
Exact Mass436.08
IUPAC Name2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(SCC(F)(F)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C19H17F5O4S/c1-12-8-15(6-7-16(12)27-9-17(25)26)29-11-18(20,21)10-28-14-4-2-13(3-5-14)19(22,23)24/h2-8H,9-11H2,1H3,(H,25,26)
InChIKeyZPRWRAXERILZDD-UHFFFAOYSA-N
XLogP5.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]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

Related Compounds

Seladelpar
CID 11236126
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-[4-({3,3-Difluoro-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)-2-methylphenoxy]acetic acid
CID 11282309
2-[2-Methyl-4-({3-methyl-2-[4-(trifluoromethyl)phenoxymethyl]but-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11293589
2-(4-{[(2E)-3-cyano-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}-2-methylphenoxy)acetic acid
CID 11316534
2-{2-Methyl-4-[({1-[4-(trifluoromethyl)phenoxymethyl]cyclopropyl}methyl)sulfanyl]phenoxy}acetic acid
CID 11339310
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-[2-Methyl-4-({2-propyl-2-[4-(trifluoromethyl)phenoxymethyl]pentyl}sulfanyl)phenoxy]acetic acid
CID 11397569
2-(2-Methyl-4-{[2-({[4-(trifluoromethyl)phenyl]sulfanyl}methyl)prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11441763
2-[2-Methyl-4-({2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11486733
2-[2-Methyl-4-({2-[4-(trifluoromethoxy)phenoxymethyl]prop-2-en-1-yl}sulfanyl)phenoxy]acetic acid
CID 11750720
2-{2-Methyl-4-[({2-[4-(trifluoromethyl)phenoxymethyl]-1,3-dioxan-2-yl}methyl)sulfanyl]phenoxy}acetic acid
CID 11751796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid (CID 11373952) is 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SCC(F)(F)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is ZPRWRAXERILZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5O4S/c1-12-8-15(6-7-16(12)27-9-17(25)26)29-11-18(20,21)10-28-14-4-2-13(3-5-14)19(22,23)24/h2-8H,9-11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 436.40 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-difluoro-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11373952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).