6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid

C9H5BrF5NO3 — CID 134665188

IUPAC6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1
InChIInChI=1S/C9H5BrF5NO3/c10-2-5-6(19-9(13,14)15)3(7(11)12)1-4(16-5)8(17)18/h1,7H,2H2,(H,17,18)
InChIKeyCDISPFCWLZGGLL-UHFFFAOYSA-N
MW350.04 g/mol
LogP3.51
Rot. Bonds4

About 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid

6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid (PubChem CID 134665188) has the molecular formula C9H5BrF5NO3 and a molecular weight of 350.04 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
PubChem CID134665188
Molecular FormulaC9H5BrF5NO3
Molecular Weight350.04 g/mol
Exact Mass348.94
IUPAC Name6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1
InChIInChI=1S/C9H5BrF5NO3/c10-2-5-6(19-9(13,14)15)3(7(11)12)1-4(16-5)8(17)18/h1,7H,2H2,(H,17,18)
InChIKeyCDISPFCWLZGGLL-UHFFFAOYSA-N
XLogP3.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118838270
6-(bromomethyl)-4-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665153
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118826916
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118804455
6-(aminomethyl)-4-(difluoromethyl)-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134661368
6-(bromomethyl)-5-(difluoromethyl)-4-iodopyridine-2-carboxylic acid
CID 130087202
4-(difluoromethyl)-5-nitro-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118805923
6-(bromomethyl)-4-(difluoromethyl)-2-iodo-3-(trifluoromethoxy)pyridine
CID 134668844
2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118855153
2-[4-(difluoromethyl)-6-fluoro-5-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118852040
2-[4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118849917

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid (CID 134665188) is 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid is O=C(O)c1cc(C(F)F)c(OC(F)(F)F)c(CBr)n1.
What is the InChIKey of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
The InChIKey is CDISPFCWLZGGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO3/c10-2-5-6(19-9(13,14)15)3(7(11)12)1-4(16-5)8(17)18/h1,7H,2H2,(H,17,18).
What are the key properties of 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid?
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid has a molecular weight of 350.04 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 134665188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).