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

C16H12ClF3O3 — CID 54584570

IUPAC3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)4-7-14(13)23-12-5-1-10(2-6-12)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H,21,22)
InChIKeyMXQUVTBVVBEROT-UHFFFAOYSA-N
MW344.72 g/mol
LogP5.17
Rot. Bonds5

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

3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (PubChem CID 54584570) has the molecular formula C16H12ClF3O3 and a molecular weight of 344.72 g/mol. Its IUPAC name is 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
PubChem CID54584570
Molecular FormulaC16H12ClF3O3
Molecular Weight344.72 g/mol
Exact Mass344.04
IUPAC Name3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)4-7-14(13)23-12-5-1-10(2-6-12)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H,21,22)
InChIKeyMXQUVTBVVBEROT-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid (CID 54584570) is 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
The InChIKey is MXQUVTBVVBEROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O3/c17-13-9-11(16(18,19)20)4-7-14(13)23-12-5-1-10(2-6-12)3-8-15(21)22/h1-2,4-7,9H,3,8H2,(H,21,22).
What are the key properties of 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid?
3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid has a molecular weight of 344.72 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 54584570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).