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

C9H8ClF2NO3 — CID 118804374

IUPAC6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid
SMILESCOc1cc(C(F)F)c(C(=O)O)nc1CCl
InChIInChI=1S/C9H8ClF2NO3/c1-16-6-2-4(8(11)12)7(9(14)15)13-5(6)3-10/h2,8H,3H2,1H3,(H,14,15)
InChIKeyGNEPRMGKYXAWRZ-UHFFFAOYSA-N
MW251.62 g/mol
LogP2.46
Rot. Bonds4

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

6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid (PubChem CID 118804374) has the molecular formula C9H8ClF2NO3 and a molecular weight of 251.62 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid
PubChem CID118804374
Molecular FormulaC9H8ClF2NO3
Molecular Weight251.62 g/mol
Exact Mass251.02
IUPAC Name6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid
SMILESCOc1cc(C(F)F)c(C(=O)O)nc1CCl
InChIInChI=1S/C9H8ClF2NO3/c1-16-6-2-4(8(11)12)7(9(14)15)13-5(6)3-10/h2,8H,3H2,1H3,(H,14,15)
InChIKeyGNEPRMGKYXAWRZ-UHFFFAOYSA-N
XLogP2.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.62
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(chloromethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylic acid
CID 118826934
6-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid
CID 130078133
2-(chloromethyl)-6-(difluoromethyl)-3,5-dimethoxypyridine
CID 118843665
6-cyano-5-(difluoromethyl)-3-methoxypyridine-2-carboxylic acid
CID 130078126
2-[6-amino-5-(difluoromethyl)-3-methoxy-2-pyridinyl]acetic acid
CID 119006598
6-ethyl-3,5-dimethoxypyridine-2-carboxylic acid
CID 90819541
6-chloro-3-(difluoromethyl)-5-methoxypyridine-2-carboxamide
CID 119005525
6-bromo-3-(difluoromethyl)-5-methoxypyridine-2-carbonyl chloride
CID 134670863
2-[6-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetic acid
CID 133085224
2-[3-(difluoromethyl)-5,6-dimethoxy-2-pyridinyl]acetic acid
CID 134664061
2-[6-(chloromethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetic acid
CID 133099163
[5-(difluoromethyl)-3-methoxy-6-methyl-2-pyridinyl]methanol
CID 130087918

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid?
The IUPAC name of 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid (CID 118804374) is 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid is COc1cc(C(F)F)c(C(=O)O)nc1CCl.
What is the InChIKey of 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid?
The InChIKey is GNEPRMGKYXAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2NO3/c1-16-6-2-4(8(11)12)7(9(14)15)13-5(6)3-10/h2,8H,3H2,1H3,(H,14,15).
What are the key properties of 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid?
6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid has a molecular weight of 251.62 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(difluoromethyl)-5-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 118804374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).