2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid

C17H11F4NO3 — CID 76764759

IUPAC2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-7-11(17(19,20)21)3-4-14(12)18/h2-7,9H,1H3,(H,23,24)
InChIKeyGEHKBGCEELTUNC-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.24
Rot. Bonds4

About 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid

2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid (PubChem CID 76764759) has the molecular formula C17H11F4NO3 and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
PubChem CID76764759
Molecular FormulaC17H11F4NO3
Molecular Weight353.27 g/mol
Exact Mass353.07
IUPAC Name2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1F)C(=O)O
InChIInChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-7-11(17(19,20)21)3-4-14(12)18/h2-7,9H,1H3,(H,23,24)
InChIKeyGEHKBGCEELTUNC-UHFFFAOYSA-N
XLogP4.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid (CID 76764759) is 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid is CC(Oc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1F)C(=O)O.
What is the InChIKey of 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The InChIKey is GEHKBGCEELTUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3/c1-9(16(23)24)25-15-5-2-10(8-22)6-13(15)12-7-11(17(19,20)21)3-4-14(12)18/h2-7,9H,1H3,(H,23,24).
What are the key properties of 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid has a molecular weight of 353.27 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-[2-fluoro-5-(trifluoromethyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 76764759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).