6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

C8H7ClF2N2O2 — CID 130107574

IUPAC6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESNc1ncc(C(=O)O)c(CCl)c1C(F)F
InChIInChI=1S/C8H7ClF2N2O2/c9-1-3-4(8(14)15)2-13-7(12)5(3)6(10)11/h2,6H,1H2,(H2,12,13)(H,14,15)
InChIKeyZOGPVEWXBNYSNW-UHFFFAOYSA-N
MW236.60 g/mol
LogP2.04
Rot. Bonds3

About 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid

6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 130107574) has the molecular formula C8H7ClF2N2O2 and a molecular weight of 236.60 g/mol. Its IUPAC name is 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID130107574
Molecular FormulaC8H7ClF2N2O2
Molecular Weight236.60 g/mol
Exact Mass236.02
IUPAC Name6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
SMILESNc1ncc(C(=O)O)c(CCl)c1C(F)F
InChIInChI=1S/C8H7ClF2N2O2/c9-1-3-4(8(14)15)2-13-7(12)5(3)6(10)11/h2,6H,1H2,(H2,12,13)(H,14,15)
InChIKeyZOGPVEWXBNYSNW-UHFFFAOYSA-N
XLogP2.04
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.60
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(chloromethyl)-3-(difluoromethyl)-4-pyridinyl]acetic acid
CID 119020769
6-amino-5-(difluoromethyl)-4-fluoropyridine-3-carboxylic acid
CID 119006652
6-amino-4-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118994678
4-(chloromethyl)-6-(difluoromethyl)-5-hydroxypyridine-3-carboxylic acid
CID 130085250
6-amino-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118995761
4-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 119011225
4-(aminomethyl)-6-bromo-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070162
4-bromo-6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 130070692
6-amino-4-bromo-5-(difluoromethyl)pyridine-3-carbonyl chloride
CID 130102239
4-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)pyridin-2-amine
CID 119015246
2-amino-3-(difluoromethyl)-5-fluoropyridine-4-carboxylic acid
CID 119001693
methyl 2-[6-amino-5-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134677170

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid (CID 130107574) is 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is Nc1ncc(C(=O)O)c(CCl)c1C(F)F.
What is the InChIKey of 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZOGPVEWXBNYSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2N2O2/c9-1-3-4(8(14)15)2-13-7(12)5(3)6(10)11/h2,6H,1H2,(H2,12,13)(H,14,15).
What are the key properties of 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid?
6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 236.60 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130107574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).