5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid

C9H8ClF2NO2 — CID 130090507

IUPAC5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(C(F)F)c(CCl)cc1C(=O)O
InChIInChI=1S/C9H8ClF2NO2/c1-4-6(9(14)15)2-5(3-10)7(13-4)8(11)12/h2,8H,3H2,1H3,(H,14,15)
InChIKeyXCNPIDAKZGZSID-UHFFFAOYSA-N
MW235.62 g/mol
LogP2.76
Rot. Bonds3

About 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid

5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid (PubChem CID 130090507) has the molecular formula C9H8ClF2NO2 and a molecular weight of 235.62 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
PubChem CID130090507
Molecular FormulaC9H8ClF2NO2
Molecular Weight235.62 g/mol
Exact Mass235.02
IUPAC Name5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
SMILESCc1nc(C(F)F)c(CCl)cc1C(=O)O
InChIInChI=1S/C9H8ClF2NO2/c1-4-6(9(14)15)2-5(3-10)7(13-4)8(11)12/h2,8H,3H2,1H3,(H,14,15)
InChIKeyXCNPIDAKZGZSID-UHFFFAOYSA-N
XLogP2.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.62
LogP ≤ 52.76
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-chloro-5-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylic acid
CID 118996818
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685236
6-(chloromethyl)-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130085231
2-[6-(chloromethyl)-2-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 118854250
2-[5-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetic acid
CID 130087657
6-chloro-4-(chloromethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130075642
methyl 5-(chloromethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663471
ethyl 2-[2-chloro-5-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674403
5-(chloromethyl)-2,6-dimethylpyridine-3-carboxamide
CID 150585781
2-[6-amino-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetic acid
CID 119021321
6-(difluoromethyl)-5-hydroxy-2-methylpyridine-3-carboxamide
CID 118837404
4-(chloromethyl)-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylic acid
CID 130085250

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid (CID 130090507) is 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid is Cc1nc(C(F)F)c(CCl)cc1C(=O)O.
What is the InChIKey of 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid?
The InChIKey is XCNPIDAKZGZSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO2/c1-4-6(9(14)15)2-5(3-10)7(13-4)8(11)12/h2,8H,3H2,1H3,(H,14,15).
What are the key properties of 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid?
5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid has a molecular weight of 235.62 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 130090507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).