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

C8H5BrClF2NO2 — CID 130075315

IUPAC3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(Cl)c1CBr
InChIInChI=1S/C8H5BrClF2NO2/c9-1-3-5(8(14)15)4(7(11)12)2-13-6(3)10/h2,7H,1H2,(H,14,15)
InChIKeyAYKWARXQCKHZAJ-UHFFFAOYSA-N
MW300.49 g/mol
LogP3.27
Rot. Bonds3

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

3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid (PubChem CID 130075315) has the molecular formula C8H5BrClF2NO2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
PubChem CID130075315
Molecular FormulaC8H5BrClF2NO2
Molecular Weight300.49 g/mol
Exact Mass298.92
IUPAC Name3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)cnc(Cl)c1CBr
InChIInChI=1S/C8H5BrClF2NO2/c9-1-3-5(8(14)15)4(7(11)12)2-13-6(3)10/h2,7H,1H2,(H,14,15)
InChIKeyAYKWARXQCKHZAJ-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 130075064
3-(bromomethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylic acid
CID 130087232
4-bromo-2-chloro-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118845722
3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carbaldehyde
CID 130075264
2-[4-bromo-2-chloro-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118805144
2-chloro-3-cyano-5-(difluoromethyl)pyridine-4-carboxylic acid
CID 119015603
3-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130081955
5-bromo-3-(bromomethyl)-2-(difluoromethyl)pyridine-4-carboxylic acid
CID 130070367
2-[2-chloro-5-(difluoromethyl)-4-methyl-3-pyridinyl]acetic acid
CID 118993349
2-(bromomethyl)-5-chloro-4-(difluoromethyl)pyridine-3-carboxylic acid
CID 118849606
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid (CID 130075315) is 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid is O=C(O)c1c(C(F)F)cnc(Cl)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid?
The InChIKey is AYKWARXQCKHZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF2NO2/c9-1-3-5(8(14)15)4(7(11)12)2-13-6(3)10/h2,7H,1H2,(H,14,15).
What are the key properties of 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid?
3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid has a molecular weight of 300.49 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-chloro-5-(difluoromethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 130075315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).