4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid

C8H7BrF2N2O2 — CID 130107280

IUPAC4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
SMILESNc1c(CBr)cnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H7BrF2N2O2/c9-1-3-2-13-6(8(14)15)4(5(3)12)7(10)11/h2,7H,1H2,(H2,12,13)(H,14,15)
InChIKeyMJIBSAOWISBMOO-UHFFFAOYSA-N
MW281.06 g/mol
LogP2.19
Rot. Bonds3

About 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid

4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid (PubChem CID 130107280) has the molecular formula C8H7BrF2N2O2 and a molecular weight of 281.06 g/mol. Its IUPAC name is 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
PubChem CID130107280
Molecular FormulaC8H7BrF2N2O2
Molecular Weight281.06 g/mol
Exact Mass279.97
IUPAC Name4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
SMILESNc1c(CBr)cnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H7BrF2N2O2/c9-1-3-2-13-6(8(14)15)4(5(3)12)7(10)11/h2,7H,1H2,(H2,12,13)(H,14,15)
InChIKeyMJIBSAOWISBMOO-UHFFFAOYSA-N
XLogP2.19
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.06
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(bromomethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670456
5-(bromomethyl)-4-(difluoromethyl)-2-fluoropyridin-3-amine
CID 130104035
4,5-dibromo-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 118800112
3-chloro-5-(chloromethyl)-4-(difluoromethyl)pyridine-2-carboxylic acid
CID 130075661
[3-amino-5-(bromomethyl)-4-(difluoromethyl)-2-pyridinyl]methanol
CID 130107173
[4-amino-6-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]methanol
CID 130107177
3,4-diamino-5-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098779
5-bromo-4-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130109738
ethyl 5-(bromomethyl)-3-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103884
ethyl 5-(bromomethyl)-4-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 133103881
ethyl 3-bromo-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carboxylate
CID 134662507
3-amino-5-(bromomethyl)-4-(difluoromethyl)pyridine-2-carbaldehyde
CID 130107224

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid (CID 130107280) is 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid is Nc1c(CBr)cnc(C(=O)O)c1C(F)F.
What is the InChIKey of 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is MJIBSAOWISBMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2N2O2/c9-1-3-2-13-6(8(14)15)4(5(3)12)7(10)11/h2,7H,1H2,(H2,12,13)(H,14,15).
What are the key properties of 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid?
4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 281.06 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(bromomethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 130107280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).