methyl 2-amino-3,4-difluorobenzoate

C8H7F2NO2 — CID 22621156

IUPACmethyl 2-amino-3,4-difluorobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1N
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)6(10)7(4)11/h2-3H,11H2,1H3
InChIKeyMQSMXRFDHQTFDU-UHFFFAOYSA-N
MW187.14 g/mol
LogP1.33
Rot. Bonds1

About methyl 2-amino-3,4-difluorobenzoate

methyl 2-amino-3,4-difluorobenzoate (PubChem CID 22621156) has the molecular formula C8H7F2NO2 and a molecular weight of 187.14 g/mol. Its IUPAC name is methyl 2-amino-3,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-3,4-difluorobenzoate
PubChem CID22621156
Molecular FormulaC8H7F2NO2
Molecular Weight187.14 g/mol
Exact Mass187.04
IUPAC Namemethyl 2-amino-3,4-difluorobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1N
InChIInChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)6(10)7(4)11/h2-3H,11H2,1H3
InChIKeyMQSMXRFDHQTFDU-UHFFFAOYSA-N
XLogP1.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.14
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3,4-difluorobenzoate 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

methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
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 3,4-difluoro-2-nitrobenzoate
CID 134648338
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
CID 90693301
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3,4-difluorobenzoate?
The IUPAC name of methyl 2-amino-3,4-difluorobenzoate (CID 22621156) is methyl 2-amino-3,4-difluorobenzoate.
What is the SMILES notation for methyl 2-amino-3,4-difluorobenzoate?
The canonical SMILES for methyl 2-amino-3,4-difluorobenzoate is COC(=O)c1ccc(F)c(F)c1N.
What is the InChIKey of methyl 2-amino-3,4-difluorobenzoate?
The InChIKey is MQSMXRFDHQTFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-3-5(9)6(10)7(4)11/h2-3H,11H2,1H3.
What are the key properties of methyl 2-amino-3,4-difluorobenzoate?
methyl 2-amino-3,4-difluorobenzoate has a molecular weight of 187.14 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3,4-difluorobenzoate is sourced from PubChem (CID 22621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).