2-amino-4-fluorobenzene-1,3-dicarboxylic acid

C8H6FNO4 — CID 121254589

IUPAC2-amino-4-fluorobenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)ccc(F)c1C(=O)O
InChIInChI=1S/C8H6FNO4/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyZRGYLSAPYWXTCG-UHFFFAOYSA-N
MW199.14 g/mol
LogP0.80
Rot. Bonds2

About 2-amino-4-fluorobenzene-1,3-dicarboxylic acid

2-amino-4-fluorobenzene-1,3-dicarboxylic acid (PubChem CID 121254589) has the molecular formula C8H6FNO4 and a molecular weight of 199.14 g/mol. Its IUPAC name is 2-amino-4-fluorobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-fluorobenzene-1,3-dicarboxylic acid
PubChem CID121254589
Molecular FormulaC8H6FNO4
Molecular Weight199.14 g/mol
Exact Mass199.03
IUPAC Name2-amino-4-fluorobenzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)O)ccc(F)c1C(=O)O
InChIInChI=1S/C8H6FNO4/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyZRGYLSAPYWXTCG-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-6-fluorophthalic acid
CID 142417413
3-carbamoyl-2,4-difluorobenzoic acid
CID 151336938
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
CID 119018842
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
3-amino-6-fluoro-2-iodobenzoic acid
CID 131563982
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluorobenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-amino-4-fluorobenzene-1,3-dicarboxylic acid (CID 121254589) is 2-amino-4-fluorobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-fluorobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-amino-4-fluorobenzene-1,3-dicarboxylic acid is Nc1c(C(=O)O)ccc(F)c1C(=O)O.
What is the InChIKey of 2-amino-4-fluorobenzene-1,3-dicarboxylic acid?
The InChIKey is ZRGYLSAPYWXTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNO4/c9-4-2-1-3(7(11)12)6(10)5(4)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14).
What are the key properties of 2-amino-4-fluorobenzene-1,3-dicarboxylic acid?
2-amino-4-fluorobenzene-1,3-dicarboxylic 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 2-amino-4-fluorobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 121254589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).