6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

C12H11ClF5N3O4 — CID 88601431

IUPAC6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)Cl)nc(C(F)(F)F)c(C(=O)O)c1NN(C)C
InChIInChI=1S/C12H11ClF5N3O4/c1-21(2)20-6-4(9(22)23)8(12(16,17)18)19-7(11(13,14)15)5(6)10(24)25-3/h1-3H3,(H,19,20)(H,22,23)
InChIKeyZSCPYUPTJSJNBY-UHFFFAOYSA-N
MW391.68 g/mol
LogP2.76
Rot. Bonds5

About 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid

6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 88601431) has the molecular formula C12H11ClF5N3O4 and a molecular weight of 391.68 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID88601431
Molecular FormulaC12H11ClF5N3O4
Molecular Weight391.68 g/mol
Exact Mass391.04
IUPAC Name6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)Cl)nc(C(F)(F)F)c(C(=O)O)c1NN(C)C
InChIInChI=1S/C12H11ClF5N3O4/c1-21(2)20-6-4(9(22)23)8(12(16,17)18)19-7(11(13,14)15)5(6)10(24)25-3/h1-3H3,(H,19,20)(H,22,23)
InChIKeyZSCPYUPTJSJNBY-UHFFFAOYSA-N
XLogP2.76
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.68
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid (CID 88601431) is 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is COC(=O)c1c(C(F)(F)Cl)nc(C(F)(F)F)c(C(=O)O)c1NN(C)C.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is ZSCPYUPTJSJNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5N3O4/c1-21(2)20-6-4(9(22)23)8(12(16,17)18)19-7(11(13,14)15)5(6)10(24)25-3/h1-3H3,(H,19,20)(H,22,23).
What are the key properties of 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid?
6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 391.68 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 88601431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).