methyl 2,3-diamino-6-fluorobenzoate

C8H9FN2O2 — CID 22464954

IUPACmethyl 2,3-diamino-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(N)c1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,10-11H2,1H3
InChIKeyKFTFTXAANFTSOF-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.78
Rot. Bonds1

About methyl 2,3-diamino-6-fluorobenzoate

methyl 2,3-diamino-6-fluorobenzoate (PubChem CID 22464954) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 2,3-diamino-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,3-diamino-6-fluorobenzoate
PubChem CID22464954
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Namemethyl 2,3-diamino-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(N)c1N
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,10-11H2,1H3
InChIKeyKFTFTXAANFTSOF-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 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
2-bromo-1-(2,3-diamino-6-fluorophenyl)ethanone
CID 171025263
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 6-fluoro-3-hydroxy-2-methylbenzoate
CID 131370787
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312
propan-2-yl 2-amino-3,6-difluorobenzoate
CID 60836795
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
CID 12045796

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-diamino-6-fluorobenzoate?
The IUPAC name of methyl 2,3-diamino-6-fluorobenzoate (CID 22464954) is methyl 2,3-diamino-6-fluorobenzoate.
What is the SMILES notation for methyl 2,3-diamino-6-fluorobenzoate?
The canonical SMILES for methyl 2,3-diamino-6-fluorobenzoate is COC(=O)c1c(F)ccc(N)c1N.
What is the InChIKey of methyl 2,3-diamino-6-fluorobenzoate?
The InChIKey is KFTFTXAANFTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,10-11H2,1H3.
What are the key properties of methyl 2,3-diamino-6-fluorobenzoate?
methyl 2,3-diamino-6-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 2,3-diamino-6-fluorobenzoate is sourced from PubChem (CID 22464954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).