tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate

C12H14BrF3N2O3 — CID 170730662

IUPACtert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ncc1OCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O3/c1-11(2,3)21-10(19)18-7-4-9(13)17-5-8(7)20-6-12(14,15)16/h4-5H,6H2,1-3H3,(H,17,18,19)
InChIKeyJWLIGXVEOFSHBA-UHFFFAOYSA-N
MW371.15 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate

tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate (PubChem CID 170730662) has the molecular formula C12H14BrF3N2O3 and a molecular weight of 371.15 g/mol. Its IUPAC name is tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate
PubChem CID170730662
Molecular FormulaC12H14BrF3N2O3
Molecular Weight371.15 g/mol
Exact Mass370.01
IUPAC Nametert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Br)ncc1OCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O3/c1-11(2,3)21-10(19)18-7-4-9(13)17-5-8(7)20-6-12(14,15)16/h4-5H,6H2,1-3H3,(H,17,18,19)
InChIKeyJWLIGXVEOFSHBA-UHFFFAOYSA-N
XLogP4.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate (CID 170730662) is tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Br)ncc1OCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate?
The InChIKey is JWLIGXVEOFSHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O3/c1-11(2,3)21-10(19)18-7-4-9(13)17-5-8(7)20-6-12(14,15)16/h4-5H,6H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate?
tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate has a molecular weight of 371.15 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-bromo-5-(2,2,2-trifluoroethoxy)-4-pyridinyl]carbamate is sourced from PubChem (CID 170730662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).