2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid

C10H7F3O4 — CID 171026289

IUPAC2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
SMILESO=Cc1c(F)cc(OC(F)F)cc1CC(=O)O
InChIInChI=1S/C10H7F3O4/c11-8-3-6(17-10(12)13)1-5(2-9(15)16)7(8)4-14/h1,3-4,10H,2H2,(H,15,16)
InChIKeyIUXGJGXZGFYLHX-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.87
Rot. Bonds5

About 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid

2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid (PubChem CID 171026289) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
PubChem CID171026289
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid
SMILESO=Cc1c(F)cc(OC(F)F)cc1CC(=O)O
InChIInChI=1S/C10H7F3O4/c11-8-3-6(17-10(12)13)1-5(2-9(15)16)7(8)4-14/h1,3-4,10H,2H2,(H,15,16)
InChIKeyIUXGJGXZGFYLHX-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid?
The IUPAC name of 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid (CID 171026289) is 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid.
What is the SMILES notation for 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid?
The canonical SMILES for 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid is O=Cc1c(F)cc(OC(F)F)cc1CC(=O)O.
What is the InChIKey of 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid?
The InChIKey is IUXGJGXZGFYLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c11-8-3-6(17-10(12)13)1-5(2-9(15)16)7(8)4-14/h1,3-4,10H,2H2,(H,15,16).
What are the key properties of 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid?
2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid has a molecular weight of 248.16 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-3-fluoro-2-formylphenyl]acetic acid is sourced from PubChem (CID 171026289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).