3-(2,2-difluoroethoxy)benzoic acid

C9H8F2O3 — CID 19622773

IUPAC3-(2,2-difluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyVNUDXYRBOOGWJL-UHFFFAOYSA-N
MW202.16 g/mol
LogP2.03
Rot. Bonds4

About 3-(2,2-difluoroethoxy)benzoic acid

3-(2,2-difluoroethoxy)benzoic acid (PubChem CID 19622773) has the molecular formula C9H8F2O3 and a molecular weight of 202.16 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)benzoic acid
PubChem CID19622773
Molecular FormulaC9H8F2O3
Molecular Weight202.16 g/mol
Exact Mass202.04
IUPAC Name3-(2,2-difluoroethoxy)benzoic acid
SMILESO=C(O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13)
InChIKeyVNUDXYRBOOGWJL-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)benzoic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)benzoic acid (CID 19622773) is 3-(2,2-difluoroethoxy)benzoic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)benzoic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)benzoic acid is O=C(O)c1cccc(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)benzoic acid?
The InChIKey is VNUDXYRBOOGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O3/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4,8H,5H2,(H,12,13).
What are the key properties of 3-(2,2-difluoroethoxy)benzoic acid?
3-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 202.16 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 19622773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).