2-amino-3,4,5,6-tetrafluorobenzoic acid

C28H12F16N4O8 — CID 139081576

IUPAC2-amino-3,4,5,6-tetrafluorobenzoic acid
SMILESNc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/4C7H3F4NO2/c4*8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h4*12H2,(H,13,14)
InChIKeyVNHRTFKTZGBIRV-UHFFFAOYSA-N
MW836.39 g/mol
LogP6.09
Rot. Bonds4

About 2-amino-3,4,5,6-tetrafluorobenzoic acid

2-amino-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 139081576) has the molecular formula C28H12F16N4O8 and a molecular weight of 836.39 g/mol. Its IUPAC name is 2-amino-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-amino-3,4,5,6-tetrafluorobenzoic acid
PubChem CID139081576
Molecular FormulaC28H12F16N4O8
Molecular Weight836.39 g/mol
Exact Mass836.04
IUPAC Name2-amino-3,4,5,6-tetrafluorobenzoic acid
SMILESNc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/4C7H3F4NO2/c4*8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h4*12H2,(H,13,14)
InChIKeyVNHRTFKTZGBIRV-UHFFFAOYSA-N
XLogP6.09
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.39
LogP ≤ 56.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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Related Compounds

2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
CID 139669187
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
4-amino-2,3,6-trifluoro-5-methoxybenzoic acid
CID 174602610
1-(2-acetyl-6-amino-3,4,5-trifluorophenyl)ethanone
CID 87737254
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
3-(2,3-dicarboxy-4,5,6-trifluorobenzoyl)-4,5,6-trifluorophthalic acid
CID 19891320
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-amino-3,4,5,6-tetrafluorobenzoic acid (CID 139081576) is 2-amino-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-amino-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-amino-3,4,5,6-tetrafluorobenzoic acid is Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.Nc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-amino-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is VNHRTFKTZGBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H3F4NO2/c4*8-2-1(7(13)14)6(12)5(11)4(10)3(2)9/h4*12H2,(H,13,14).
What are the key properties of 2-amino-3,4,5,6-tetrafluorobenzoic acid?
2-amino-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 836.39 g/mol, XLogP of 6.09, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 139081576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).