fluoro 3,4-diaminobenzoate

C7H7FN2O2 — CID 142205723

IUPACfluoro 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)OF)cc1N
InChIInChI=1S/C7H7FN2O2/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3H,9-10H2
InChIKeyRAWDKWXQSYJNOA-UHFFFAOYSA-N
MW170.14 g/mol
LogP0.89
Rot. Bonds1

About fluoro 3,4-diaminobenzoate

fluoro 3,4-diaminobenzoate (PubChem CID 142205723) has the molecular formula C7H7FN2O2 and a molecular weight of 170.14 g/mol. Its IUPAC name is fluoro 3,4-diaminobenzoate.

Molecular Properties

Compound Namefluoro 3,4-diaminobenzoate
PubChem CID142205723
Molecular FormulaC7H7FN2O2
Molecular Weight170.14 g/mol
Exact Mass170.05
IUPAC Namefluoro 3,4-diaminobenzoate
SMILESNc1ccc(C(=O)OF)cc1N
InChIInChI=1S/C7H7FN2O2/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3H,9-10H2
InChIKeyRAWDKWXQSYJNOA-UHFFFAOYSA-N
XLogP0.89
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze fluoro 3,4-diaminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

fluoro 4-amino-3-hydroxybenzoate
CID 144796447
phenyl 3,4-diaminobenzoate
CID 22184045
fluoro 4-fluorobenzoate
CID 145480473
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
fluoro 4-aminosulfanylbenzoate
CID 145294745
potassium 3,4-diaminobenzoate
CID 67545593
fluoro 3-chloro-4-ethylbenzoate
CID 175246982
difluoromethyl 3-amino-4-fluorobenzoate
CID 61322619
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-amino-3-methoxybenzoate
CID 602411
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340

Frequently Asked Questions

What is the IUPAC name of fluoro 3,4-diaminobenzoate?
The IUPAC name of fluoro 3,4-diaminobenzoate (CID 142205723) is fluoro 3,4-diaminobenzoate.
What is the SMILES notation for fluoro 3,4-diaminobenzoate?
The canonical SMILES for fluoro 3,4-diaminobenzoate is Nc1ccc(C(=O)OF)cc1N.
What is the InChIKey of fluoro 3,4-diaminobenzoate?
The InChIKey is RAWDKWXQSYJNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2O2/c8-12-7(11)4-1-2-5(9)6(10)3-4/h1-3H,9-10H2.
What are the key properties of fluoro 3,4-diaminobenzoate?
fluoro 3,4-diaminobenzoate has a molecular weight of 170.14 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3,4-diaminobenzoate is sourced from PubChem (CID 142205723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).