2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C16H9F4NO3 — CID 54585641

IUPAC2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESN#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H9F4NO3/c17-13-3-1-9(7-21)5-11(13)12-6-10(16(18,19)20)2-4-14(12)24-8-15(22)23/h1-6H,8H2,(H,22,23)
InChIKeyHKAAVWSTGFVPGS-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54585641) has the molecular formula C16H9F4NO3 and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54585641
Molecular FormulaC16H9F4NO3
Molecular Weight339.24 g/mol
Exact Mass339.05
IUPAC Name2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESN#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIInChI=1S/C16H9F4NO3/c17-13-3-1-9(7-21)5-11(13)12-6-10(16(18,19)20)2-4-14(12)24-8-15(22)23/h1-6H,8H2,(H,22,23)
InChIKeyHKAAVWSTGFVPGS-UHFFFAOYSA-N
XLogP3.85
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54585641) is 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is HKAAVWSTGFVPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NO3/c17-13-3-1-9(7-21)5-11(13)12-6-10(16(18,19)20)2-4-14(12)24-8-15(22)23/h1-6H,8H2,(H,22,23).
What are the key properties of 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 339.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-cyano-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).