5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid

C8H5ClF3NO2 — CID 130082308

IUPAC5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(CCl)c(F)n1
InChIInChI=1S/C8H5ClF3NO2/c9-2-4-3(6(10)11)1-5(8(14)15)13-7(4)12/h1,6H,2H2,(H,14,15)
InChIKeyNPEPXIMDIIPSRM-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.60
Rot. Bonds3

About 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid

5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid (PubChem CID 130082308) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
PubChem CID130082308
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)F)c(CCl)c(F)n1
InChIInChI=1S/C8H5ClF3NO2/c9-2-4-3(6(10)11)1-5(8(14)15)13-7(4)12/h1,6H,2H2,(H,14,15)
InChIKeyNPEPXIMDIIPSRM-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)-6-fluoro-5-methylpyridine-2-carboxylic acid
CID 118846863
2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetic acid
CID 130082399
3-(chloromethyl)-4-(difluoromethyl)-2-fluoro-6-(trifluoromethyl)pyridine
CID 130082120
5-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
CID 130096479
methyl 2-[6-(chloromethyl)-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133103785
2-[6-(chloromethyl)-4-(difluoromethyl)-2-iodo-3-pyridinyl]acetic acid
CID 130087649
4-(chloromethyl)-5-(difluoromethyl)-3-fluoropyridine-2-carboxylic acid
CID 130082328
3-(chloromethyl)-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 134670626
4-bromo-5-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid
CID 118806357
5-chloro-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 134675155
2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118804299
2-[5-(bromomethyl)-4-(difluoromethyl)-6-fluoro-2-pyridinyl]acetic acid
CID 130082063

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid (CID 130082308) is 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid is O=C(O)c1cc(C(F)F)c(CCl)c(F)n1.
What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid?
The InChIKey is NPEPXIMDIIPSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-2-4-3(6(10)11)1-5(8(14)15)13-7(4)12/h1,6H,2H2,(H,14,15).
What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid?
5-(chloromethyl)-4-(difluoromethyl)-6-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 5-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 130082308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).