2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C9H5BrF5NO2 — CID 118855153

IUPAC2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(C(F)(F)F)nc1CBr
InChIInChI=1S/C9H5BrF5NO2/c10-2-5-3(8(17)18)1-4(7(11)12)6(16-5)9(13,14)15/h1,7H,2H2,(H,17,18)
InChIKeyXXLZBYWCCMSUEG-UHFFFAOYSA-N
MW334.04 g/mol
LogP3.63
Rot. Bonds3

About 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 118855153) has the molecular formula C9H5BrF5NO2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID118855153
Molecular FormulaC9H5BrF5NO2
Molecular Weight334.04 g/mol
Exact Mass332.94
IUPAC Name2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(C(F)(F)F)nc1CBr
InChIInChI=1S/C9H5BrF5NO2/c10-2-5-3(8(17)18)1-4(7(11)12)6(16-5)9(13,14)15/h1,7H,2H2,(H,17,18)
InChIKeyXXLZBYWCCMSUEG-UHFFFAOYSA-N
XLogP3.63
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-6-(difluoromethyl)-5-fluoropyridine-3-carboxylic acid
CID 130081939
2-(bromomethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylic acid
CID 130087218
2-(bromomethyl)-5-chloro-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075309
6-(bromomethyl)-5-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-sulfonyl chloride
CID 118837901
3-(bromomethyl)-5-(difluoromethyl)-2-iodo-6-(trifluoromethyl)pyridine
CID 130087022
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
6-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134665188
6-chloro-2-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012569
ethyl 2-[5-(difluoromethyl)-3-iodo-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100169
methyl 2-[3-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086990
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
2-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 119012331

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 118855153) is 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(C(F)F)c(C(F)(F)F)nc1CBr.
What is the InChIKey of 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XXLZBYWCCMSUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF5NO2/c10-2-5-3(8(17)18)1-4(7(11)12)6(16-5)9(13,14)15/h1,7H,2H2,(H,17,18).
What are the key properties of 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 334.04 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 118855153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).