4-acetyloxy-3,5-difluorobenzoic acid

C9H6F2O4 — CID 139998591

IUPAC4-acetyloxy-3,5-difluorobenzoic acid
SMILESCC(=O)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H6F2O4/c1-4(12)15-8-6(10)2-5(9(13)14)3-7(8)11/h2-3H,1H3,(H,13,14)
InChIKeyJBLDRXUZMUVLGS-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.59
Rot. Bonds2

About 4-acetyloxy-3,5-difluorobenzoic acid

4-acetyloxy-3,5-difluorobenzoic acid (PubChem CID 139998591) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is 4-acetyloxy-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-acetyloxy-3,5-difluorobenzoic acid
PubChem CID139998591
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name4-acetyloxy-3,5-difluorobenzoic acid
SMILESCC(=O)Oc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H6F2O4/c1-4(12)15-8-6(10)2-5(9(13)14)3-7(8)11/h2-3H,1H3,(H,13,14)
InChIKeyJBLDRXUZMUVLGS-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
3,5-difluoro-4-(3-fluoropropoxy)benzoic acid
CID 81105938

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-3,5-difluorobenzoic acid?
The IUPAC name of 4-acetyloxy-3,5-difluorobenzoic acid (CID 139998591) is 4-acetyloxy-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-acetyloxy-3,5-difluorobenzoic acid?
The canonical SMILES for 4-acetyloxy-3,5-difluorobenzoic acid is CC(=O)Oc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-acetyloxy-3,5-difluorobenzoic acid?
The InChIKey is JBLDRXUZMUVLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c1-4(12)15-8-6(10)2-5(9(13)14)3-7(8)11/h2-3H,1H3,(H,13,14).
What are the key properties of 4-acetyloxy-3,5-difluorobenzoic acid?
4-acetyloxy-3,5-difluorobenzoic acid has a molecular weight of 216.14 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-3,5-difluorobenzoic acid is sourced from PubChem (CID 139998591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).