tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

C11H11ClF3NO2 — CID 119081533

IUPACtert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C11H11ClF3NO2/c1-10(2,3)18-9(17)7-5-4-6(8(12)16-7)11(13,14)15/h4-5H,1-3H3
InChIKeyWEPRSINNTMZZIT-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate

tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 119081533) has the molecular formula C11H11ClF3NO2 and a molecular weight of 281.66 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID119081533
Molecular FormulaC11H11ClF3NO2
Molecular Weight281.66 g/mol
Exact Mass281.04
IUPAC Nametert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C11H11ClF3NO2/c1-10(2,3)18-9(17)7-5-4-6(8(12)16-7)11(13,14)15/h4-5H,1-3H3
InChIKeyWEPRSINNTMZZIT-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
CID 177168278
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
tert-butyl 2-amino-3,6-bis(trifluoromethyl)benzoate
CID 133057270
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
tert-butyl 6-chloro-5-(thiophen-2-ylcarbamoyl)pyridine-2-carboxylate
CID 87270543
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-hydroxymethylidene]cyclohexane-1,3-dione
CID 58924999
tert-butyl 1,6-naphthyridine-2-carboxylate
CID 156739271
methyl 6-chloro-8-(trifluoromethyl)quinoline-2-carboxylate
CID 82250624
tert-butyl 6-oxo-2-(trifluoromethyl)-1,3-oxazine-4-carboxylate
CID 134892147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate (CID 119081533) is tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate is CC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is WEPRSINNTMZZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2/c1-10(2,3)18-9(17)7-5-4-6(8(12)16-7)11(13,14)15/h4-5H,1-3H3.
What are the key properties of tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate?
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 281.66 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 119081533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).