3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid

C9H9FO4 — CID 117289030

IUPAC3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H9FO4/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,11,14H,1-2H2,(H,12,13)
InChIKeyCMCWKXFEBMTUJG-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.25
Rot. Bonds3

About 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid

3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid (PubChem CID 117289030) has the molecular formula C9H9FO4 and a molecular weight of 200.16 g/mol. Its IUPAC name is 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
PubChem CID117289030
Molecular FormulaC9H9FO4
Molecular Weight200.16 g/mol
Exact Mass200.05
IUPAC Name3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
SMILESO=C(O)CCc1cc(O)c(O)c(F)c1
InChIInChI=1S/C9H9FO4/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,11,14H,1-2H2,(H,12,13)
InChIKeyCMCWKXFEBMTUJG-UHFFFAOYSA-N
XLogP1.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
1,5-bis(3,5-difluoro-4-hydroxyphenyl)pentan-3-one
CID 141151688
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
5-(2-aminooxyethyl)-3-fluorobenzene-1,2-diol
CID 117280609
3-(2,4-difluoro-5-hydroxyphenyl)propanoic acid
CID 117290600
3-(3-chloro-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84797135

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid (CID 117289030) is 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid is O=C(O)CCc1cc(O)c(O)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid?
The InChIKey is CMCWKXFEBMTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,11,14H,1-2H2,(H,12,13).
What are the key properties of 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid?
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid has a molecular weight of 200.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 117289030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).