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

C8H5FN2O2 — CID 171011234

IUPAC6-amino-2-cyano-3-fluorobenzoic acid
SMILESN#Cc1c(F)ccc(N)c1C(=O)O
InChIInChI=1S/C8H5FN2O2/c9-5-1-2-6(11)7(8(12)13)4(5)3-10/h1-2H,11H2,(H,12,13)
InChIKeyCWDFHFSPSXBKRW-UHFFFAOYSA-N
MW180.14 g/mol
LogP0.98
Rot. Bonds1

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

6-amino-2-cyano-3-fluorobenzoic acid (PubChem CID 171011234) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 6-amino-2-cyano-3-fluorobenzoic acid.

Molecular Properties

Compound Name6-amino-2-cyano-3-fluorobenzoic acid
PubChem CID171011234
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name6-amino-2-cyano-3-fluorobenzoic acid
SMILESN#Cc1c(F)ccc(N)c1C(=O)O
InChIInChI=1S/C8H5FN2O2/c9-5-1-2-6(11)7(8(12)13)4(5)3-10/h1-2H,11H2,(H,12,13)
InChIKeyCWDFHFSPSXBKRW-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

3-amino-6-fluorophthalic acid
CID 142417413
2-amino-3-cyano-6-fluorobenzoic acid
CID 171010658
6-amino-2-(2-bromoacetyl)-3-fluorobenzonitrile
CID 171011105
2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
CID 91881827
3-amino-6-fluoro-2-iodobenzoic acid
CID 131563982
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
6-amino-2-chloro-3-cyanobenzoic acid
CID 171018725
6-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022817
2-acetyl-6-fluoro-3-formylbenzonitrile
CID 171017089
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
6-cyanobenzene-1,2,3,4,5-pentacarboxylic acid
CID 139992320
2-(3-acetyl-4-amino-2-methylphenoxy)-6-amino-3-fluorobenzonitrile;ethane
CID 155747876

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-cyano-3-fluorobenzoic acid?
The IUPAC name of 6-amino-2-cyano-3-fluorobenzoic acid (CID 171011234) is 6-amino-2-cyano-3-fluorobenzoic acid.
What is the SMILES notation for 6-amino-2-cyano-3-fluorobenzoic acid?
The canonical SMILES for 6-amino-2-cyano-3-fluorobenzoic acid is N#Cc1c(F)ccc(N)c1C(=O)O.
What is the InChIKey of 6-amino-2-cyano-3-fluorobenzoic acid?
The InChIKey is CWDFHFSPSXBKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-5-1-2-6(11)7(8(12)13)4(5)3-10/h1-2H,11H2,(H,12,13).
What are the key properties of 6-amino-2-cyano-3-fluorobenzoic acid?
6-amino-2-cyano-3-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 6-amino-2-cyano-3-fluorobenzoic acid is sourced from PubChem (CID 171011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).