tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid

C20H19Cl2F6N3O4 — CID 159176149

About tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid

tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid (PubChem CID 159176149) has the molecular formula C20H19Cl2F6N3O4 and a molecular weight of 550.28 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid
• PubChem CID: 159176149
• Molecular Formula: C20H19Cl2F6N3O4
• Molecular Weight: 550.28 g/mol
• Exact Mass: 549.07
• IUPAC Name: tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CC(F)(F)F)c(Cl)n1.O=C(O)c1ccc(CC(F)(F)F)c(Cl)n1
• InChI: InChI=1S/C12H14ClF3N2O2.C8H5ClF3NO2/c1-11(2,3)20-10(19)18-8-5-4-7(9(13)17-8)6-12(14,15)16;9-6-4(3-8(10,11)12)1-2-5(13-6)7(14)15/h4-5H,6H2,1-3H3,(H,17,18,19);1-2H,3H2,(H,14,15)
• InChIKey: KMHNYJCPZQBVFS-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid (CID 159176149) is tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(CC(F)(F)F)c(Cl)n1.O=C(O)c1ccc(CC(F)(F)F)c(Cl)n1.

What is the InChIKey of tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid?

The InChIKey is KMHNYJCPZQBVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2.C8H5ClF3NO2/c1-11(2,3)20-10(19)18-8-5-4-7(9(13)17-8)6-12(14,15)16;9-6-4(3-8(10,11)12)1-2-5(13-6)7(14)15/h4-5H,6H2,1-3H3,(H,17,18,19);1-2H,3H2,(H,14,15).

What are the key properties of tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid?

tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid has a molecular weight of 550.28 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]carbamate;6-chloro-5-(2,2,2-trifluoroethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159176149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).