4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid

C12H7BrF2N2O2 — CID 118054629

IUPAC4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid
SMILESNc1ncc(Br)cc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C12H7BrF2N2O2/c13-6-3-7(11(16)17-4-6)5-1-8(14)10(12(18)19)9(15)2-5/h1-4H,(H2,16,17)(H,18,19)
InChIKeySTRHYQZIUKAIRM-UHFFFAOYSA-N
MW329.10 g/mol
LogP3.07
Rot. Bonds2

About 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid

4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid (PubChem CID 118054629) has the molecular formula C12H7BrF2N2O2 and a molecular weight of 329.10 g/mol. Its IUPAC name is 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid
PubChem CID118054629
Molecular FormulaC12H7BrF2N2O2
Molecular Weight329.10 g/mol
Exact Mass327.97
IUPAC Name4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid
SMILESNc1ncc(Br)cc1-c1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C12H7BrF2N2O2/c13-6-3-7(11(16)17-4-6)5-1-8(14)10(12(18)19)9(15)2-5/h1-4H,(H2,16,17)(H,18,19)
InChIKeySTRHYQZIUKAIRM-UHFFFAOYSA-N
XLogP3.07
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid?
The IUPAC name of 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid (CID 118054629) is 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid is Nc1ncc(Br)cc1-c1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid?
The InChIKey is STRHYQZIUKAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O2/c13-6-3-7(11(16)17-4-6)5-1-8(14)10(12(18)19)9(15)2-5/h1-4H,(H2,16,17)(H,18,19).
What are the key properties of 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid?
4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid has a molecular weight of 329.10 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromo-3-pyridinyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 118054629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).