4,5-diamino-2-(difluoromethoxy)benzoic acid

C8H8F2N2O3 — CID 67232291

IUPAC4,5-diamino-2-(difluoromethoxy)benzoic acid
SMILESNc1cc(OC(F)F)c(C(=O)O)cc1N
InChIInChI=1S/C8H8F2N2O3/c9-8(10)15-6-2-5(12)4(11)1-3(6)7(13)14/h1-2,8H,11-12H2,(H,13,14)
InChIKeyUJOGRHCYBWZFHK-UHFFFAOYSA-N
MW218.16 g/mol
LogP1.15
Rot. Bonds3

About 4,5-diamino-2-(difluoromethoxy)benzoic acid

4,5-diamino-2-(difluoromethoxy)benzoic acid (PubChem CID 67232291) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is 4,5-diamino-2-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4,5-diamino-2-(difluoromethoxy)benzoic acid
PubChem CID67232291
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Name4,5-diamino-2-(difluoromethoxy)benzoic acid
SMILESNc1cc(OC(F)F)c(C(=O)O)cc1N
InChIInChI=1S/C8H8F2N2O3/c9-8(10)15-6-2-5(12)4(11)1-3(6)7(13)14/h1-2,8H,11-12H2,(H,13,14)
InChIKeyUJOGRHCYBWZFHK-UHFFFAOYSA-N
XLogP1.15
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
1-[5-amino-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131281119
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
5-amino-2-cyano-3-(difluoromethoxy)benzoic acid
CID 171022612
2-amino-5-(difluoromethoxy)pyridine-4-carboxylic acid;nitrous acid
CID 175491653
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(difluoromethoxy)benzoic acid?
The IUPAC name of 4,5-diamino-2-(difluoromethoxy)benzoic acid (CID 67232291) is 4,5-diamino-2-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 4,5-diamino-2-(difluoromethoxy)benzoic acid?
The canonical SMILES for 4,5-diamino-2-(difluoromethoxy)benzoic acid is Nc1cc(OC(F)F)c(C(=O)O)cc1N.
What is the InChIKey of 4,5-diamino-2-(difluoromethoxy)benzoic acid?
The InChIKey is UJOGRHCYBWZFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c9-8(10)15-6-2-5(12)4(11)1-3(6)7(13)14/h1-2,8H,11-12H2,(H,13,14).
What are the key properties of 4,5-diamino-2-(difluoromethoxy)benzoic acid?
4,5-diamino-2-(difluoromethoxy)benzoic acid has a molecular weight of 218.16 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 67232291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).