3-(difluoromethoxy)benzoic acid

C8H6F2O3 — CID 842614

IUPAC3-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKeyOKKDGIXOKWOMRD-UHFFFAOYSA-N
MW188.13 g/mol
LogP1.99
Rot. Bonds3

About 3-(difluoromethoxy)benzoic acid

3-(difluoromethoxy)benzoic acid (PubChem CID 842614) has the molecular formula C8H6F2O3 and a molecular weight of 188.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)benzoic acid
PubChem CID842614
Molecular FormulaC8H6F2O3
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name3-(difluoromethoxy)benzoic acid
SMILESO=C(O)c1cccc(OC(F)F)c1
InChIInChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKeyOKKDGIXOKWOMRD-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-(difluoromethoxy)benzoic acid (CID 842614) is 3-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)benzoic acid is O=C(O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)benzoic acid?
The InChIKey is OKKDGIXOKWOMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12).
What are the key properties of 3-(difluoromethoxy)benzoic acid?
3-(difluoromethoxy)benzoic acid has a molecular weight of 188.13 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 842614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).