methyl 3,5-diamino-2-fluorobenzoate

C8H9FN2O2 — CID 171024354

IUPACmethyl 3,5-diamino-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)cc(N)c1F
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,10-11H2,1H3
InChIKeyFOIMVIUTCOIGCR-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.78
Rot. Bonds1

About methyl 3,5-diamino-2-fluorobenzoate

methyl 3,5-diamino-2-fluorobenzoate (PubChem CID 171024354) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl 3,5-diamino-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3,5-diamino-2-fluorobenzoate
PubChem CID171024354
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Namemethyl 3,5-diamino-2-fluorobenzoate
SMILESCOC(=O)c1cc(N)cc(N)c1F
InChIInChI=1S/C8H9FN2O2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,10-11H2,1H3
InChIKeyFOIMVIUTCOIGCR-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

dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
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methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
methyl 5-amino-3-hydroxy-2-methylbenzoate
CID 131366361
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-bromo-3-fluoro-4-hydroxybenzoate
CID 156537670
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 2,3-difluoro-5-methoxy-4-methylbenzoate
CID 163198256
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
ethane;methyl 4-amino-5-bromo-2-fluoro-3-methylbenzoate
CID 176931839

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diamino-2-fluorobenzoate?
The IUPAC name of methyl 3,5-diamino-2-fluorobenzoate (CID 171024354) is methyl 3,5-diamino-2-fluorobenzoate.
What is the SMILES notation for methyl 3,5-diamino-2-fluorobenzoate?
The canonical SMILES for methyl 3,5-diamino-2-fluorobenzoate is COC(=O)c1cc(N)cc(N)c1F.
What is the InChIKey of methyl 3,5-diamino-2-fluorobenzoate?
The InChIKey is FOIMVIUTCOIGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,10-11H2,1H3.
What are the key properties of methyl 3,5-diamino-2-fluorobenzoate?
methyl 3,5-diamino-2-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 3,5-diamino-2-fluorobenzoate is sourced from PubChem (CID 171024354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).