3-(3,4-difluorophenoxy)propanoic acid

C9H8F2O3 — CID 16777407

IUPAC3-(3,4-difluorophenoxy)propanoic acid
SMILESO=C(O)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyQLCCVQPPVLGIKS-UHFFFAOYSA-N
MW202.16 g/mol
LogP1.82
Rot. Bonds4

About 3-(3,4-difluorophenoxy)propanoic acid

3-(3,4-difluorophenoxy)propanoic acid (PubChem CID 16777407) has the molecular formula C9H8F2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is 3-(3,4-difluorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenoxy)propanoic acid
PubChem CID16777407
Molecular FormulaC9H8F2O3
Molecular Weight202.16 g/mol
Exact Mass202.04
IUPAC Name3-(3,4-difluorophenoxy)propanoic acid
SMILESO=C(O)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyQLCCVQPPVLGIKS-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenoxy)propanoic acid?
The IUPAC name of 3-(3,4-difluorophenoxy)propanoic acid (CID 16777407) is 3-(3,4-difluorophenoxy)propanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenoxy)propanoic acid?
The canonical SMILES for 3-(3,4-difluorophenoxy)propanoic acid is O=C(O)CCOc1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenoxy)propanoic acid?
The InChIKey is QLCCVQPPVLGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 3-(3,4-difluorophenoxy)propanoic acid?
3-(3,4-difluorophenoxy)propanoic acid has a molecular weight of 202.16 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenoxy)propanoic acid is sourced from PubChem (CID 16777407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).