5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C13H13ClF5NO2 — CID 19813990

IUPAC5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CCl)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C13H13ClF5NO2/c1-5(2)3-6-7(4-14)10(13(17,18)19)20-9(11(15)16)8(6)12(21)22/h5,11H,3-4H2,1-2H3,(H,21,22)
InChIKeyIFGGDONXCJLLBN-UHFFFAOYSA-N
MW345.70 g/mol
LogP4.67
Rot. Bonds5

About 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813990) has the molecular formula C13H13ClF5NO2 and a molecular weight of 345.70 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813990
Molecular FormulaC13H13ClF5NO2
Molecular Weight345.70 g/mol
Exact Mass345.06
IUPAC Name5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(CCl)c(C(F)(F)F)nc(C(F)F)c1C(=O)O
InChIInChI=1S/C13H13ClF5NO2/c1-5(2)3-6-7(4-14)10(13(17,18)19)20-9(11(15)16)8(6)12(21)22/h5,11H,3-4H2,1-2H3,(H,21,22)
InChIKeyIFGGDONXCJLLBN-UHFFFAOYSA-N
XLogP4.67
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813990) is 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(CCl)c(C(F)(F)F)nc(C(F)F)c1C(=O)O.
What is the InChIKey of 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is IFGGDONXCJLLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF5NO2/c1-5(2)3-6-7(4-14)10(13(17,18)19)20-9(11(15)16)8(6)12(21)22/h5,11H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 345.70 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).