3-amino-4,5-difluoro-2-hydroxybenzoic acid

C7H5F2NO3 — CID 83817838

IUPAC3-amino-4,5-difluoro-2-hydroxybenzoic acid
SMILESNc1c(O)c(C(=O)O)cc(F)c1F
InChIInChI=1S/C7H5F2NO3/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1,11H,10H2,(H,12,13)
InChIKeyKQUKMIGZSUVOPA-UHFFFAOYSA-N
MW189.12 g/mol
LogP0.95
Rot. Bonds1

About 3-amino-4,5-difluoro-2-hydroxybenzoic acid

3-amino-4,5-difluoro-2-hydroxybenzoic acid (PubChem CID 83817838) has the molecular formula C7H5F2NO3 and a molecular weight of 189.12 g/mol. Its IUPAC name is 3-amino-4,5-difluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-amino-4,5-difluoro-2-hydroxybenzoic acid
PubChem CID83817838
Molecular FormulaC7H5F2NO3
Molecular Weight189.12 g/mol
Exact Mass189.02
IUPAC Name3-amino-4,5-difluoro-2-hydroxybenzoic acid
SMILESNc1c(O)c(C(=O)O)cc(F)c1F
InChIInChI=1S/C7H5F2NO3/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1,11H,10H2,(H,12,13)
InChIKeyKQUKMIGZSUVOPA-UHFFFAOYSA-N
XLogP0.95
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.12
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-4,5-difluoro-2-hydroxybenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-difluoro-2-hydroxybenzoic acid?
The IUPAC name of 3-amino-4,5-difluoro-2-hydroxybenzoic acid (CID 83817838) is 3-amino-4,5-difluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-amino-4,5-difluoro-2-hydroxybenzoic acid?
The canonical SMILES for 3-amino-4,5-difluoro-2-hydroxybenzoic acid is Nc1c(O)c(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-amino-4,5-difluoro-2-hydroxybenzoic acid?
The InChIKey is KQUKMIGZSUVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO3/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1,11H,10H2,(H,12,13).
What are the key properties of 3-amino-4,5-difluoro-2-hydroxybenzoic acid?
3-amino-4,5-difluoro-2-hydroxybenzoic acid has a molecular weight of 189.12 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-difluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 83817838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).