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

C10H8ClF3O3 — CID 70922527

IUPAC3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H8ClF3O3/c11-9-6(10(12,13)14)2-1-3-7(9)17-5-4-8(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyXTRRSUWRICRSBX-UHFFFAOYSA-N
MW268.62 g/mol
LogP3.21
Rot. Bonds4

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

3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 70922527) has the molecular formula C10H8ClF3O3 and a molecular weight of 268.62 g/mol. Its IUPAC name is 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID70922527
Molecular FormulaC10H8ClF3O3
Molecular Weight268.62 g/mol
Exact Mass268.01
IUPAC Name3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H8ClF3O3/c11-9-6(10(12,13)14)2-1-3-7(9)17-5-4-8(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyXTRRSUWRICRSBX-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid (CID 70922527) is 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid is O=C(O)CCOc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is XTRRSUWRICRSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O3/c11-9-6(10(12,13)14)2-1-3-7(9)17-5-4-8(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid?
3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 268.62 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 70922527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).