4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid

C8H5ClF3NO2 — CID 130082328

IUPAC4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)F)c(CCl)c1F
InChIInChI=1S/C8H5ClF3NO2/c9-1-3-4(7(11)12)2-13-6(5(3)10)8(14)15/h2,7H,1H2,(H,14,15)
InChIKeyZMYOHZPRQBCVKL-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.60
Rot. Bonds3

About 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid

4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid (PubChem CID 130082328) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
PubChem CID130082328
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C(F)F)c(CCl)c1F
InChIInChI=1S/C8H5ClF3NO2/c9-1-3-4(7(11)12)2-13-6(5(3)10)8(14)15/h2,7H,1H2,(H,14,15)
InChIKeyZMYOHZPRQBCVKL-UHFFFAOYSA-N
XLogP2.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.60
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

4-(chloromethyl)-5-(difluoromethyl)-3-iodopyridine-2-carboxylic acid
CID 130087578
5-(difluoromethyl)-3,4-difluoropyridine-2-carboxylic acid
CID 130099870
5-(chloromethyl)-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130098409
3-(bromomethyl)-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130081955
4-(aminomethyl)-5-(difluoromethyl)-3-iodopyridine-2-carboxylic acid
CID 118823555
3-amino-5-(difluoromethyl)-4-fluoropyridine-2-carboxylic acid
CID 130104261
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylic acid
CID 130087556
4-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 133084536
3-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134669064
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
5-chloro-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 130095648
6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118838293

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid?
The IUPAC name of 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid (CID 130082328) is 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid is O=C(O)c1ncc(C(F)F)c(CCl)c1F.
What is the InChIKey of 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid?
The InChIKey is ZMYOHZPRQBCVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-1-3-4(7(11)12)2-13-6(5(3)10)8(14)15/h2,7H,1H2,(H,14,15).
What are the key properties of 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid?
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid has a molecular weight of 239.58 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 130082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).