2-amino-3-cyano-6-fluorobenzoic acid

C8H5FN2O2 — CID 171010658

IUPAC2-amino-3-cyano-6-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(C(=O)O)c1N
InChIInChI=1S/C8H5FN2O2/c9-5-2-1-4(3-10)7(11)6(5)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyFMPMNCOWBKQUQW-UHFFFAOYSA-N
MW180.14 g/mol
LogP0.98
Rot. Bonds1

About 2-amino-3-cyano-6-fluorobenzoic acid

2-amino-3-cyano-6-fluorobenzoic acid (PubChem CID 171010658) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 2-amino-3-cyano-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-3-cyano-6-fluorobenzoic acid
PubChem CID171010658
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name2-amino-3-cyano-6-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(C(=O)O)c1N
InChIInChI=1S/C8H5FN2O2/c9-5-2-1-4(3-10)7(11)6(5)8(12)13/h1-2H,11H2,(H,12,13)
InChIKeyFMPMNCOWBKQUQW-UHFFFAOYSA-N
XLogP0.98
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
3-cyano-6-fluoro-2-prop-1-en-2-ylbenzoic acid
CID 164587320
2-(2-amino-3-cyano-6-fluorophenyl)acetic acid
CID 171011236
2-amino-3-cyano-6-(difluoromethoxy)benzoic acid
CID 171022351
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
6-amino-2-cyano-3-fluorobenzoic acid
CID 171011234
3-amino-6-fluorophthalic acid
CID 142417413
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
4-acetyl-2-amino-3-fluorobenzonitrile
CID 171010535
2,4-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 83410571
2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
CID 91881827
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
CID 119018842

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyano-6-fluorobenzoic acid?
The IUPAC name of 2-amino-3-cyano-6-fluorobenzoic acid (CID 171010658) is 2-amino-3-cyano-6-fluorobenzoic acid.
What is the SMILES notation for 2-amino-3-cyano-6-fluorobenzoic acid?
The canonical SMILES for 2-amino-3-cyano-6-fluorobenzoic acid is N#Cc1ccc(F)c(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-cyano-6-fluorobenzoic acid?
The InChIKey is FMPMNCOWBKQUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-5-2-1-4(3-10)7(11)6(5)8(12)13/h1-2H,11H2,(H,12,13).
What are the key properties of 2-amino-3-cyano-6-fluorobenzoic acid?
2-amino-3-cyano-6-fluorobenzoic acid has a molecular weight of 180.14 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyano-6-fluorobenzoic acid is sourced from PubChem (CID 171010658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).