3,3-difluoro-4-phenoxybutanoic acid

C10H10F2O3 — CID 105469449

IUPAC3,3-difluoro-4-phenoxybutanoic acid
SMILESO=C(O)CC(F)(F)COc1ccccc1
InChIInChI=1S/C10H10F2O3/c11-10(12,6-9(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
InChIKeyWJMVJIAVVOLWBQ-UHFFFAOYSA-N
MW216.18 g/mol
LogP2.18
Rot. Bonds5

About 3,3-difluoro-4-phenoxybutanoic acid

3,3-difluoro-4-phenoxybutanoic acid (PubChem CID 105469449) has the molecular formula C10H10F2O3 and a molecular weight of 216.18 g/mol. Its IUPAC name is 3,3-difluoro-4-phenoxybutanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-phenoxybutanoic acid
PubChem CID105469449
Molecular FormulaC10H10F2O3
Molecular Weight216.18 g/mol
Exact Mass216.06
IUPAC Name3,3-difluoro-4-phenoxybutanoic acid
SMILESO=C(O)CC(F)(F)COc1ccccc1
InChIInChI=1S/C10H10F2O3/c11-10(12,6-9(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)
InChIKeyWJMVJIAVVOLWBQ-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-phenoxybutanoic acid?
The IUPAC name of 3,3-difluoro-4-phenoxybutanoic acid (CID 105469449) is 3,3-difluoro-4-phenoxybutanoic acid.
What is the SMILES notation for 3,3-difluoro-4-phenoxybutanoic acid?
The canonical SMILES for 3,3-difluoro-4-phenoxybutanoic acid is O=C(O)CC(F)(F)COc1ccccc1.
What is the InChIKey of 3,3-difluoro-4-phenoxybutanoic acid?
The InChIKey is WJMVJIAVVOLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3/c11-10(12,6-9(13)14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14).
What are the key properties of 3,3-difluoro-4-phenoxybutanoic acid?
3,3-difluoro-4-phenoxybutanoic acid has a molecular weight of 216.18 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-phenoxybutanoic acid is sourced from PubChem (CID 105469449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).