methyl 2,4-diamino-3-fluorobenzoate

C8H9FN2O2 — CID 171030777

IUPACmethyl 2,4-diamino-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N)c(F)c1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,10-11H2,1H3
InChIKeySLDWIGHGPABRQF-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.78
Rot. Bonds1

About methyl 2,4-diamino-3-fluorobenzoate

methyl 2,4-diamino-3-fluorobenzoate (PubChem CID 171030777) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 2,4-diamino-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,4-diamino-3-fluorobenzoate
PubChem CID171030777
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Namemethyl 2,4-diamino-3-fluorobenzoate
SMILESCOC(=O)c1ccc(N)c(F)c1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,10-11H2,1H3
InChIKeySLDWIGHGPABRQF-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-3,4-difluorobenzoate
CID 22621156
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 3-amino-2-fluoro-4-methoxybenzoate
CID 84668671
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 3,5-diamino-2-fluorobenzoate
CID 171024354
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 2-(3-amino-2,6-difluorophenoxy)benzoate
CID 91424160
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-3-fluorobenzoate?
The IUPAC name of methyl 2,4-diamino-3-fluorobenzoate (CID 171030777) is methyl 2,4-diamino-3-fluorobenzoate.
What is the SMILES notation for methyl 2,4-diamino-3-fluorobenzoate?
The canonical SMILES for methyl 2,4-diamino-3-fluorobenzoate is COC(=O)c1ccc(N)c(F)c1N.
What is the InChIKey of methyl 2,4-diamino-3-fluorobenzoate?
The InChIKey is SLDWIGHGPABRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,10-11H2,1H3.
What are the key properties of methyl 2,4-diamino-3-fluorobenzoate?
methyl 2,4-diamino-3-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-3-fluorobenzoate is sourced from PubChem (CID 171030777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).