2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid

C16H12ClF3O4 — CID 12906017

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C16H12ClF3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-14-7-2-10(8-13(14)17)16(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyXICAAWCCLCEXMX-UHFFFAOYSA-N
MW360.72 g/mol
LogP5.00
Rot. Bonds5

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid (PubChem CID 12906017) has the molecular formula C16H12ClF3O4 and a molecular weight of 360.72 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
PubChem CID12906017
Molecular FormulaC16H12ClF3O4
Molecular Weight360.72 g/mol
Exact Mass360.04
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O
InChIInChI=1S/C16H12ClF3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-14-7-2-10(8-13(14)17)16(18,19)20/h2-9H,1H3,(H,21,22)
InChIKeyXICAAWCCLCEXMX-UHFFFAOYSA-N
XLogP5.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.72
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
2-(2-Chloro-4-methylphenoxy)acetic acid
CID 248361
2-(4-(4-(2-Chloro-4-(4-fluorophenoxy)phenoxy)butoxy)phenoxy)-2-methylpropanoic acid
CID 44409181
2-(4-(2-(2-Chloro-4-(4-fluorophenoxy)phenoxy)ethoxy)phenoxy)-2-methylpropanoic acid
CID 44409198
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
alpha-(2-Chlorophenoxy)benzeneacetic acid
CID 28658
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, mixt. with (2,4-dichlorophenoxy)acetic acid
CID 165647
Propionic acid, 2-(4-(4-chlorobenzyl)phenoxy)-, (+-)-
CID 3054672
4-(2-Chloro-4-methylphenoxy)butanoic acid
CID 54793000
2-(2-Chloro-4-phenylphenoxy)acetic acid
CID 4962227
4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid (CID 12906017) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The InChIKey is XICAAWCCLCEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O4/c1-9(15(21)22)23-11-3-5-12(6-4-11)24-14-7-2-10(8-13(14)17)16(18,19)20/h2-9H,1H3,(H,21,22).
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid has a molecular weight of 360.72 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 12906017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).