5-amino-2-fluoro-3,4-dimethoxybenzoic acid

C9H10FNO4 — CID 84680796

IUPAC5-amino-2-fluoro-3,4-dimethoxybenzoic acid
SMILESCOc1c(N)cc(C(=O)O)c(F)c1OC
InChIInChI=1S/C9H10FNO4/c1-14-7-5(11)3-4(9(12)13)6(10)8(7)15-2/h3H,11H2,1-2H3,(H,12,13)
InChIKeyVUCWJWRWMLHFEA-UHFFFAOYSA-N
MW215.18 g/mol
LogP1.12
Rot. Bonds3

About 5-amino-2-fluoro-3,4-dimethoxybenzoic acid

5-amino-2-fluoro-3,4-dimethoxybenzoic acid (PubChem CID 84680796) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-amino-2-fluoro-3,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-3,4-dimethoxybenzoic acid
PubChem CID84680796
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name5-amino-2-fluoro-3,4-dimethoxybenzoic acid
SMILESCOc1c(N)cc(C(=O)O)c(F)c1OC
InChIInChI=1S/C9H10FNO4/c1-14-7-5(11)3-4(9(12)13)6(10)8(7)15-2/h3H,11H2,1-2H3,(H,12,13)
InChIKeyVUCWJWRWMLHFEA-UHFFFAOYSA-N
XLogP1.12
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-3,4-dimethoxybenzoic acid?
The IUPAC name of 5-amino-2-fluoro-3,4-dimethoxybenzoic acid (CID 84680796) is 5-amino-2-fluoro-3,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-3,4-dimethoxybenzoic acid?
The canonical SMILES for 5-amino-2-fluoro-3,4-dimethoxybenzoic acid is COc1c(N)cc(C(=O)O)c(F)c1OC.
What is the InChIKey of 5-amino-2-fluoro-3,4-dimethoxybenzoic acid?
The InChIKey is VUCWJWRWMLHFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c1-14-7-5(11)3-4(9(12)13)6(10)8(7)15-2/h3H,11H2,1-2H3,(H,12,13).
What are the key properties of 5-amino-2-fluoro-3,4-dimethoxybenzoic acid?
5-amino-2-fluoro-3,4-dimethoxybenzoic acid has a molecular weight of 215.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-3,4-dimethoxybenzoic acid is sourced from PubChem (CID 84680796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).