3-amino-6-fluorophthalic acid

C8H6FNO4 — CID 142417413

IUPAC3-amino-6-fluorophthalic acid
SMILESNc1ccc(F)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H6FNO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyMDZJICZMKNDUDK-UHFFFAOYSA-N
MW199.14 g/mol
LogP0.80
Rot. Bonds2

About 3-amino-6-fluorophthalic acid

3-amino-6-fluorophthalic acid (PubChem CID 142417413) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 3-amino-6-fluorophthalic acid.

Molecular Properties

Compound Name3-amino-6-fluorophthalic acid
PubChem CID142417413
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name3-amino-6-fluorophthalic acid
SMILESNc1ccc(F)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H6FNO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyMDZJICZMKNDUDK-UHFFFAOYSA-N
XLogP0.80
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.14
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
3-amino-6-fluoro-2-iodobenzoic acid
CID 131563982
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
3-bromo-6-fluorophthalic acid
CID 164890532
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213
6-amino-2,3-difluoro-N,N-dimethylbenzamide
CID 70098378
(3-amino-2,6-difluorophenyl)-phenylmethanone
CID 79772791
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
1-(6-amino-3-fluoro-2-hydroxyphenyl)ethanone
CID 171017806
1-(3-amino-6-fluoro-2-hydroxyphenyl)ethanone
CID 131372695

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-fluorophthalic acid?
The IUPAC name of 3-amino-6-fluorophthalic acid (CID 142417413) is 3-amino-6-fluorophthalic acid.
What is the SMILES notation for 3-amino-6-fluorophthalic acid?
The canonical SMILES for 3-amino-6-fluorophthalic acid is Nc1ccc(F)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-amino-6-fluorophthalic acid?
The InChIKey is MDZJICZMKNDUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,10H2,(H,11,12)(H,13,14).
What are the key properties of 3-amino-6-fluorophthalic acid?
3-amino-6-fluorophthalic acid has a molecular weight of 199.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-fluorophthalic acid is sourced from PubChem (CID 142417413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).