methyl 4-amino-2,3,5,6-tetrafluorobenzoate

C8H5F4NO2 — CID 2782457

IUPACmethyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3
InChIKeyQHJAHQQDVVZPLK-UHFFFAOYSA-N
MW223.12 g/mol
LogP1.61
Rot. Bonds1

About methyl 4-amino-2,3,5,6-tetrafluorobenzoate

methyl 4-amino-2,3,5,6-tetrafluorobenzoate (PubChem CID 2782457) has the molecular formula C8H5F4NO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is methyl 4-amino-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2,3,5,6-tetrafluorobenzoate
PubChem CID2782457
Molecular FormulaC8H5F4NO2
Molecular Weight223.12 g/mol
Exact Mass223.03
IUPAC Namemethyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3
InChIKeyQHJAHQQDVVZPLK-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 4-amino-2,3,5,6-tetrafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of methyl 4-amino-2,3,5,6-tetrafluorobenzoate (CID 2782457) is methyl 4-amino-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for methyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for methyl 4-amino-2,3,5,6-tetrafluorobenzoate is COC(=O)c1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of methyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The InChIKey is QHJAHQQDVVZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h13H2,1H3.
What are the key properties of methyl 4-amino-2,3,5,6-tetrafluorobenzoate?
methyl 4-amino-2,3,5,6-tetrafluorobenzoate has a molecular weight of 223.12 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 2782457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).