3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid

C8H8FNO4 — CID 84669828

IUPAC3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)c(F)c1N
InChIInChI=1S/C8H8FNO4/c1-14-7-4(11)2-3(8(12)13)5(9)6(7)10/h2,11H,10H2,1H3,(H,12,13)
InChIKeyVYADBKKSIACSFF-UHFFFAOYSA-N
MW201.15 g/mol
LogP0.82
Rot. Bonds2

About 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid

3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid (PubChem CID 84669828) has the molecular formula C8H8FNO4 and a molecular weight of 201.15 g/mol. Its IUPAC name is 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
PubChem CID84669828
Molecular FormulaC8H8FNO4
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)c(F)c1N
InChIInChI=1S/C8H8FNO4/c1-14-7-4(11)2-3(8(12)13)5(9)6(7)10/h2,11H,10H2,1H3,(H,12,13)
InChIKeyVYADBKKSIACSFF-UHFFFAOYSA-N
XLogP0.82
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
5-amino-4,6-dimethoxybenzene-1,3-diol
CID 45091349
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2-amino-3-methoxyterephthalic acid
CID 132516468
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid (CID 84669828) is 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid is COc1c(O)cc(C(=O)O)c(F)c1N.
What is the InChIKey of 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid?
The InChIKey is VYADBKKSIACSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4/c1-14-7-4(11)2-3(8(12)13)5(9)6(7)10/h2,11H,10H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid?
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid has a molecular weight of 201.15 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 84669828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).