2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid

C16H12ClF3O3 — CID 57399155

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3O3/c17-13-7-6-11(9-12(13)16(18,19)20)23-14(15(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,21,22)
InChIKeyHFMTXPZDYAOPOI-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid

2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid (PubChem CID 57399155) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid
PubChem CID57399155
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3O3/c17-13-7-6-11(9-12(13)16(18,19)20)23-14(15(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,21,22)
InChIKeyHFMTXPZDYAOPOI-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid (CID 57399155) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid?
The InChIKey is HFMTXPZDYAOPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c17-13-7-6-11(9-12(13)16(18,19)20)23-14(15(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,21,22).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid has a molecular weight of 344.72 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 57399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).