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

C9H7F4NO2 — CID 2782459

IUPACethyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2,14H2,1H3
InChIKeyBMEYIUXRDDPFQU-UHFFFAOYSA-N
MW237.15 g/mol
LogP2.00
Rot. Bonds2

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

ethyl 4-amino-2,3,5,6-tetrafluorobenzoate (PubChem CID 2782459) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is ethyl 4-amino-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Nameethyl 4-amino-2,3,5,6-tetrafluorobenzoate
PubChem CID2782459
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Nameethyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C9H7F4NO2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2,14H2,1H3
InChIKeyBMEYIUXRDDPFQU-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of ethyl 4-amino-2,3,5,6-tetrafluorobenzoate (CID 2782459) is ethyl 4-amino-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for ethyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for ethyl 4-amino-2,3,5,6-tetrafluorobenzoate is CCOC(=O)c1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of ethyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The InChIKey is BMEYIUXRDDPFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2,14H2,1H3.
What are the key properties of ethyl 4-amino-2,3,5,6-tetrafluorobenzoate?
ethyl 4-amino-2,3,5,6-tetrafluorobenzoate has a molecular weight of 237.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 2782459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).