methyl 2,4-diamino-5-fluorobenzoate

C8H9FN2O2 — CID 171030778

IUPACmethyl 2,4-diamino-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(N)cc1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,10-11H2,1H3
InChIKeyPOPXPZVARIWCBD-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.78
Rot. Bonds1

About methyl 2,4-diamino-5-fluorobenzoate

methyl 2,4-diamino-5-fluorobenzoate (PubChem CID 171030778) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 2,4-diamino-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,4-diamino-5-fluorobenzoate
PubChem CID171030778
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Namemethyl 2,4-diamino-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(N)cc1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,10-11H2,1H3
InChIKeyPOPXPZVARIWCBD-UHFFFAOYSA-N
XLogP0.78
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
methane;methyl 2-amino-4,5-difluorobenzoate;methyl 4,5-difluoro-2-nitrobenzoate
CID 157070624
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 3-amino-5-(5-amino-2-fluoro-4-methoxycarbonylphenyl)pyridine-2-carboxylate
CID 154951895
methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
CID 156507011
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
CID 63036791

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-5-fluorobenzoate?
The IUPAC name of methyl 2,4-diamino-5-fluorobenzoate (CID 171030778) is methyl 2,4-diamino-5-fluorobenzoate.
What is the SMILES notation for methyl 2,4-diamino-5-fluorobenzoate?
The canonical SMILES for methyl 2,4-diamino-5-fluorobenzoate is COC(=O)c1cc(F)c(N)cc1N.
What is the InChIKey of methyl 2,4-diamino-5-fluorobenzoate?
The InChIKey is POPXPZVARIWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3H,10-11H2,1H3.
What are the key properties of methyl 2,4-diamino-5-fluorobenzoate?
methyl 2,4-diamino-5-fluorobenzoate has a molecular weight of 184.17 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diamino-5-fluorobenzoate is sourced from PubChem (CID 171030778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).