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

C7H2F4NO2- — CID 140866576

IUPAC3-amino-2,4,5,6-tetrafluorobenzoate
SMILESNc1c(F)c(F)c(F)c(C(=O)[O-])c1F
InChIInChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14)/p-1
InChIKeyCCNSCVGOSCRPAB-UHFFFAOYSA-M
MW208.09 g/mol
LogP0.19
Rot. Bonds1

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

3-amino-2,4,5,6-tetrafluorobenzoate (PubChem CID 140866576) has the molecular formula C7H2F4NO2- and a molecular weight of 208.09 g/mol. Its IUPAC name is 3-amino-2,4,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name3-amino-2,4,5,6-tetrafluorobenzoate
PubChem CID140866576
Molecular FormulaC7H2F4NO2-
Molecular Weight208.09 g/mol
Exact Mass208.00
IUPAC Name3-amino-2,4,5,6-tetrafluorobenzoate
SMILESNc1c(F)c(F)c(F)c(C(=O)[O-])c1F
InChIInChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14)/p-1
InChIKeyCCNSCVGOSCRPAB-UHFFFAOYSA-M
XLogP0.19
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 50.19
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4,5,6-tetrafluorobenzoate?
The IUPAC name of 3-amino-2,4,5,6-tetrafluorobenzoate (CID 140866576) is 3-amino-2,4,5,6-tetrafluorobenzoate.
What is the SMILES notation for 3-amino-2,4,5,6-tetrafluorobenzoate?
The canonical SMILES for 3-amino-2,4,5,6-tetrafluorobenzoate is Nc1c(F)c(F)c(F)c(C(=O)[O-])c1F.
What is the InChIKey of 3-amino-2,4,5,6-tetrafluorobenzoate?
The InChIKey is CCNSCVGOSCRPAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3F4NO2/c8-2-1(7(13)14)3(9)6(12)5(11)4(2)10/h12H2,(H,13,14)/p-1.
What are the key properties of 3-amino-2,4,5,6-tetrafluorobenzoate?
3-amino-2,4,5,6-tetrafluorobenzoate has a molecular weight of 208.09 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4,5,6-tetrafluorobenzoate is sourced from PubChem (CID 140866576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).