tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine

C17H14Cl2F6N2O2 — CID 158329237

IUPACtert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)c1cc(Cl)nc(C(F)(F)F)c1.FC(F)(F)c1cccc(Cl)n1
InChIInChI=1S/C11H11ClF3NO2.C6H3ClF3N/c1-10(2,3)18-9(17)6-4-7(11(13,14)15)16-8(12)5-6;7-5-3-1-2-4(11-5)6(8,9)10/h4-5H,1-3H3;1-3H
InChIKeyGPUKWNWIFQCYJM-UHFFFAOYSA-N
MW463.21 g/mol
LogP6.46
Rot. Bonds1

About tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine

tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine (PubChem CID 158329237) has the molecular formula C17H14Cl2F6N2O2 and a molecular weight of 463.21 g/mol. Its IUPAC name is tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
PubChem CID158329237
Molecular FormulaC17H14Cl2F6N2O2
Molecular Weight463.21 g/mol
Exact Mass462.03
IUPAC Nametert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine
SMILESCC(C)(C)OC(=O)c1cc(Cl)nc(C(F)(F)F)c1.FC(F)(F)c1cccc(Cl)n1
InChIInChI=1S/C11H11ClF3NO2.C6H3ClF3N/c1-10(2,3)18-9(17)6-4-7(11(13,14)15)16-8(12)5-6;7-5-3-1-2-4(11-5)6(8,9)10/h4-5H,1-3H3;1-3H
InChIKeyGPUKWNWIFQCYJM-UHFFFAOYSA-N
XLogP6.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.21
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(trifluoromethyl)pyridine;2-chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 158174130
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 2-chloro-6-[4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 170948803
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 2-chloro-6-ethenylpyridine-4-carboxylate
CID 86657031
(6-chloro-3-pyridinyl)-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]methanone
CID 121003917
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl (6-chloro-2-pyridinyl) carbonate
CID 45073312
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
tert-butyl 6-chloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172793144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine?
The IUPAC name of tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine (CID 158329237) is tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine.
What is the SMILES notation for tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine?
The canonical SMILES for tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine is CC(C)(C)OC(=O)c1cc(Cl)nc(C(F)(F)F)c1.FC(F)(F)c1cccc(Cl)n1.
What is the InChIKey of tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine?
The InChIKey is GPUKWNWIFQCYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2.C6H3ClF3N/c1-10(2,3)18-9(17)6-4-7(11(13,14)15)16-8(12)5-6;7-5-3-1-2-4(11-5)6(8,9)10/h4-5H,1-3H3;1-3H.
What are the key properties of tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine?
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine has a molecular weight of 463.21 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-4-carboxylate;2-chloro-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 158329237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).