3,6-difluoro-2-formamidobenzoic acid

C8H5F2NO3 — CID 168651747

IUPAC3,6-difluoro-2-formamidobenzoic acid
SMILESO=CNc1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H5F2NO3/c9-4-1-2-5(10)7(11-3-12)6(4)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyAFKCKHBKZRPHEZ-UHFFFAOYSA-N
MW201.13 g/mol
LogP1.23
Rot. Bonds3

About 3,6-difluoro-2-formamidobenzoic acid

3,6-difluoro-2-formamidobenzoic acid (PubChem CID 168651747) has the molecular formula C8H5F2NO3 and a molecular weight of 201.13 g/mol. Its IUPAC name is 3,6-difluoro-2-formamidobenzoic acid.

Molecular Properties

Compound Name3,6-difluoro-2-formamidobenzoic acid
PubChem CID168651747
Molecular FormulaC8H5F2NO3
Molecular Weight201.13 g/mol
Exact Mass201.02
IUPAC Name3,6-difluoro-2-formamidobenzoic acid
SMILESO=CNc1c(F)ccc(F)c1C(=O)O
InChIInChI=1S/C8H5F2NO3/c9-4-1-2-5(10)7(11-3-12)6(4)8(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKeyAFKCKHBKZRPHEZ-UHFFFAOYSA-N
XLogP1.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-difluoro-2-iodophenyl)formamide
CID 168653677
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-3,6-difluorobenzoic acid
CID 169346313
N-(2-fluoro-6-hydroxyphenyl)formamide
CID 130016082
2,4,5-trifluoro-3-formamidobenzoic acid
CID 168651424
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315
N-(2,6-difluoro-3-formamidophenyl)acetamide
CID 168651959
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
3-amino-6-fluorophthalic acid
CID 142417413
3-bromo-6-fluorophthalic acid
CID 164890532
N-[6-fluoro-3-hydroxy-2-(methylaminomethyl)phenyl]formamide
CID 137382820
3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
CID 169335611

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-formamidobenzoic acid?
The IUPAC name of 3,6-difluoro-2-formamidobenzoic acid (CID 168651747) is 3,6-difluoro-2-formamidobenzoic acid.
What is the SMILES notation for 3,6-difluoro-2-formamidobenzoic acid?
The canonical SMILES for 3,6-difluoro-2-formamidobenzoic acid is O=CNc1c(F)ccc(F)c1C(=O)O.
What is the InChIKey of 3,6-difluoro-2-formamidobenzoic acid?
The InChIKey is AFKCKHBKZRPHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO3/c9-4-1-2-5(10)7(11-3-12)6(4)8(13)14/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 3,6-difluoro-2-formamidobenzoic acid?
3,6-difluoro-2-formamidobenzoic acid has a molecular weight of 201.13 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-formamidobenzoic acid is sourced from PubChem (CID 168651747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).