2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid

C20H20F3NO3S — CID 25263389

IUPAC2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H20F3NO3S/c1-13(10-24-16-5-3-15(4-6-16)20(21,22)23)12-28-17-7-8-18(14(2)9-17)27-11-19(25)26/h3-9,24H,1,10-12H2,2H3,(H,25,26)
InChIKeyDPQDGSUFUHSSRM-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.24
Rot. Bonds9

About 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid (PubChem CID 25263389) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
PubChem CID25263389
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H20F3NO3S/c1-13(10-24-16-5-3-15(4-6-16)20(21,22)23)12-28-17-7-8-18(14(2)9-17)27-11-19(25)26/h3-9,24H,1,10-12H2,2H3,(H,25,26)
InChIKeyDPQDGSUFUHSSRM-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid (CID 25263389) is 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid is C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The InChIKey is DPQDGSUFUHSSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-13(10-24-16-5-3-15(4-6-16)20(21,22)23)12-28-17-7-8-18(14(2)9-17)27-11-19(25)26/h3-9,24H,1,10-12H2,2H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid has a molecular weight of 411.45 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[4-(trifluoromethyl)anilino]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 25263389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).