3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C8H6BrF3N2O4 — CID 131668642

IUPAC3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cncc(Br)c1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5BrN2O2.C2HF3O2/c7-3-1-9-2-4(8)5(3)6(10)11;3-2(4,5)1(6)7/h1-2H,8H2,(H,10,11);(H,6,7)
InChIKeyCJFHVXDKZSAIPT-UHFFFAOYSA-N
MW331.04 g/mol
LogP1.76
Rot. Bonds1

About 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid

3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131668642) has the molecular formula C8H6BrF3N2O4 and a molecular weight of 331.04 g/mol. Its IUPAC name is 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID131668642
Molecular FormulaC8H6BrF3N2O4
Molecular Weight331.04 g/mol
Exact Mass329.95
IUPAC Name3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNc1cncc(Br)c1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5BrN2O2.C2HF3O2/c7-3-1-9-2-4(8)5(3)6(10)11;3-2(4,5)1(6)7/h1-2H,8H2,(H,10,11);(H,6,7)
InChIKeyCJFHVXDKZSAIPT-UHFFFAOYSA-N
XLogP1.76
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.04
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131668642) is 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is Nc1cncc(Br)c1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CJFHVXDKZSAIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2O2.C2HF3O2/c7-3-1-9-2-4(8)5(3)6(10)11;3-2(4,5)1(6)7/h1-2H,8H2,(H,10,11);(H,6,7).
What are the key properties of 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 331.04 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromopyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).