3-amino-5-(difluoromethoxy)benzoic acid

C8H7F2NO3 — CID 167715901

IUPAC3-amino-5-(difluoromethoxy)benzoic acid
SMILESNc1cc(OC(F)F)cc(C(=O)O)c1
InChIInChI=1S/C8H7F2NO3/c9-8(10)14-6-2-4(7(12)13)1-5(11)3-6/h1-3,8H,11H2,(H,12,13)
InChIKeyDZTFKNOUQHYAJI-UHFFFAOYSA-N
MW203.14 g/mol
LogP1.57
Rot. Bonds3

About 3-amino-5-(difluoromethoxy)benzoic acid

3-amino-5-(difluoromethoxy)benzoic acid (PubChem CID 167715901) has the molecular formula C8H7F2NO3 and a molecular weight of 203.14 g/mol. Its IUPAC name is 3-amino-5-(difluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(difluoromethoxy)benzoic acid
PubChem CID167715901
Molecular FormulaC8H7F2NO3
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name3-amino-5-(difluoromethoxy)benzoic acid
SMILESNc1cc(OC(F)F)cc(C(=O)O)c1
InChIInChI=1S/C8H7F2NO3/c9-8(10)14-6-2-4(7(12)13)1-5(11)3-6/h1-3,8H,11H2,(H,12,13)
InChIKeyDZTFKNOUQHYAJI-UHFFFAOYSA-N
XLogP1.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 51.57
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-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
3-(difluoromethoxy)-5-pyrimidin-5-ylbenzoic acid
CID 171382835
3-(4-chlorophenyl)-5-(difluoromethoxy)benzoic acid
CID 171382807
3-(difluoromethoxy)-5-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 167717441
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
3-(difluoromethoxy)-5-fluoroaniline
CID 122199503
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060
3-amino-5-(3-methylbutoxy)benzoic acid
CID 58060898
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
3-amino-2-cyano-5-(difluoromethoxy)benzoic acid
CID 171022733
5-amino-3-cyano-2-(difluoromethoxy)benzoic acid
CID 171022693

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(difluoromethoxy)benzoic acid?
The IUPAC name of 3-amino-5-(difluoromethoxy)benzoic acid (CID 167715901) is 3-amino-5-(difluoromethoxy)benzoic acid.
What is the SMILES notation for 3-amino-5-(difluoromethoxy)benzoic acid?
The canonical SMILES for 3-amino-5-(difluoromethoxy)benzoic acid is Nc1cc(OC(F)F)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(difluoromethoxy)benzoic acid?
The InChIKey is DZTFKNOUQHYAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO3/c9-8(10)14-6-2-4(7(12)13)1-5(11)3-6/h1-3,8H,11H2,(H,12,13).
What are the key properties of 3-amino-5-(difluoromethoxy)benzoic acid?
3-amino-5-(difluoromethoxy)benzoic acid has a molecular weight of 203.14 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(difluoromethoxy)benzoic acid is sourced from PubChem (CID 167715901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).