2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid

C16H12ClF3O3 — CID 44589898

IUPAC2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3O3/c17-11-5-7-12(8-6-11)23-14(15(21)22)9-10-3-1-2-4-13(10)16(18,19)20/h1-8,14H,9H2,(H,21,22)
InChIKeyOKBASBXKPLMJNO-UHFFFAOYSA-N
MW344.72 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid

2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 44589898) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID44589898
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClF3O3/c17-11-5-7-12(8-6-11)23-14(15(21)22)9-10-3-1-2-4-13(10)16(18,19)20/h1-8,14H,9H2,(H,21,22)
InChIKeyOKBASBXKPLMJNO-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-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 44589898) is 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is OKBASBXKPLMJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c17-11-5-7-12(8-6-11)23-14(15(21)22)9-10-3-1-2-4-13(10)16(18,19)20/h1-8,14H,9H2,(H,21,22).
What are the key properties of 2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid?
2-(4-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic 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-chlorophenoxy)-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 44589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).