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

C13H11ClF5NO3 — CID 19813973

IUPAC5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C13H11ClF5NO3/c1-4(2)3-5-6(12(22)23)8(11(15)16)20-9(13(17,18)19)7(5)10(14)21/h4,11H,3H2,1-2H3,(H,22,23)
InChIKeyPDTPIOIVNYNEDU-UHFFFAOYSA-N
MW359.68 g/mol
LogP4.31
Rot. Bonds5

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

5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813973) has the molecular formula C13H11ClF5NO3 and a molecular weight of 359.68 g/mol. Its IUPAC name is 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813973
Molecular FormulaC13H11ClF5NO3
Molecular Weight359.68 g/mol
Exact Mass359.03
IUPAC Name5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C13H11ClF5NO3/c1-4(2)3-5-6(12(22)23)8(11(15)16)20-9(13(17,18)19)7(5)10(14)21/h4,11H,3H2,1-2H3,(H,22,23)
InChIKeyPDTPIOIVNYNEDU-UHFFFAOYSA-N
XLogP4.31
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813973) is 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1c(C(=O)O)c(C(F)F)nc(C(F)(F)F)c1C(=O)Cl.
What is the InChIKey of 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is PDTPIOIVNYNEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF5NO3/c1-4(2)3-5-6(12(22)23)8(11(15)16)20-9(13(17,18)19)7(5)10(14)21/h4,11H,3H2,1-2H3,(H,22,23).
What are the key properties of 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 359.68 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbonochloridoyl-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).