2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C19H16F6O3S — CID 45280296

IUPAC2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCC(F)(F)F
InChIInChI=1S/C19H16F6O3S/c1-28-16-5-2-11(7-17(26)27)6-15(16)14-4-3-13(19(23,24)25)8-12(14)9-29-10-18(20,21)22/h2-6,8H,7,9-10H2,1H3,(H,26,27)
InChIKeyXWTVVYVKHNGLRN-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.80
Rot. Bonds7

About 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 45280296) has the molecular formula C19H16F6O3S and a molecular weight of 438.39 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID45280296
Molecular FormulaC19H16F6O3S
Molecular Weight438.39 g/mol
Exact Mass438.07
IUPAC Name2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCC(F)(F)F
InChIInChI=1S/C19H16F6O3S/c1-28-16-5-2-11(7-17(26)27)6-15(16)14-4-3-13(19(23,24)25)8-12(14)9-29-10-18(20,21)22/h2-6,8H,7,9-10H2,1H3,(H,26,27)
InChIKeyXWTVVYVKHNGLRN-UHFFFAOYSA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Methoxybenzylthio)-2-phenylacetic acid
CID 320577
2-{4-Methoxy-3-[3-(4-trifluoromethyl-phenyl)-propyl]-benzyl}-butyric acid
CID 11090513
2-[4-(Cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 58150570
4-Methyl-2-(4-trifluoromethoxy-4''-trifluoromethyl-[1,1';3',1'']terphenyl-5'-yl)-pentanoic acid
CID 59004733
3-(4-((4-(4-Ethylphenyl)thiophen-3-yl)methoxy)-2,3-dimethylphenyl)propanoic acid
CID 85471695
3-[3-Methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 137638995
3-[3-Methyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137642604
3-[2,3-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137661388
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25095234
2-[4-(3-Methoxyphenyl)-3-(trifluoromethyl)phenyl]propanoic acid
CID 152189326
2-[4-(2-Methoxyphenyl)-3-(trifluoromethyl)phenyl]propanoic acid
CID 172467728
2-[[2-methoxy-5-[(E)-3-(4-phenylphenyl)acryloyl]benzyl]thio]acetic acid
CID 18277263

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 45280296) is 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CSCC(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is XWTVVYVKHNGLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O3S/c1-28-16-5-2-11(7-17(26)27)6-15(16)14-4-3-13(19(23,24)25)8-12(14)9-29-10-18(20,21)22/h2-6,8H,7,9-10H2,1H3,(H,26,27).
What are the key properties of 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 438.39 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-(2,2,2-trifluoroethylsulfanylmethyl)-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 45280296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).