2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid

C21H21F3O4S — CID 11339310

IUPAC2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C21H21F3O4S/c1-14-10-17(6-7-18(14)27-11-19(25)26)29-13-20(8-9-20)12-28-16-4-2-15(3-5-16)21(22,23)24/h2-7,10H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyDHJLDTVERLSZQU-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 11339310) has the molecular formula C21H21F3O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID11339310
Molecular FormulaC21H21F3O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)CC2)ccc1OCC(=O)O
InChIInChI=1S/C21H21F3O4S/c1-14-10-17(6-7-18(14)27-11-19(25)26)29-13-20(8-9-20)12-28-16-4-2-15(3-5-16)21(22,23)24/h2-7,10H,8-9,11-13H2,1H3,(H,25,26)
InChIKeyDHJLDTVERLSZQU-UHFFFAOYSA-N
XLogP5.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid (CID 11339310) is 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCC2(COc3ccc(C(F)(F)F)cc3)CC2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is DHJLDTVERLSZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4S/c1-14-10-17(6-7-18(14)27-11-19(25)26)29-13-20(8-9-20)12-28-16-4-2-15(3-5-16)21(22,23)24/h2-7,10H,8-9,11-13H2,1H3,(H,25,26).
What are the key properties of 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 426.46 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[1-[[4-(trifluoromethyl)phenoxy]methyl]cyclopropyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11339310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).